V3 peptide   Click here for help

GtoPdb Ligand ID: 6248

Compound class: Peptide
2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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Canonical SMILES NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)Cc1nc[nH]c1)C)CCC(=O)N)CCCN=C(N)N)C(CC)C)C(O)C)C(CC)C)C(CC)C)CC(=O)N)NC(=O)C(C(O)C)NC(=O)C(C(O)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C1CCCN1C(=O)CNC(=O)C(C(CC)C)NC(=O)C(NC(=O)C(C(CC)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(C(O)C)N)CCCN=C(N)N)CC(=O)N)Cc1ccc(cc1)O)CC(=O)N)CCCCN)CCCN=C(N)N)CCCCN)CCCN=C(N)N)Cc1nc[nH]c1)CCCN=C(N)N)C)Cc1ccccc1)Cc1ccc(cc1)O
Isomeric SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)CC)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(N)=O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O
InChI InChI=1S/C172H282N60O43/c1-17-85(6)130(224-154(262)116(74-100-79-193-84-203-100)222-162(270)132(87(8)19-3)225-148(256)109(46-34-66-197-171(188)189)209-143(251)104(40-25-28-60-173)207-145(253)107(44-32-64-195-169(184)185)208-144(252)105(41-26-29-61-174)210-151(259)117(75-123(177)240)220-150(258)114(71-97-50-54-101(237)55-51-97)217-152(260)118(76-124(178)241)221-157(265)121-49-37-69-232(121)167(275)111(47-35-67-198-172(190)191)214-158(266)129(180)92(13)233)160(268)201-82-128(245)231-68-36-48-120(231)156(264)199-80-126(243)206-103(43-31-63-194-168(182)183)141(249)204-91(12)140(248)216-113(70-96-38-23-22-24-39-96)149(257)218-115(72-98-52-56-102(238)57-53-98)153(261)229-137(95(16)236)166(274)230-136(94(15)235)164(272)213-106(42-27-30-62-175)147(255)219-119(77-125(179)242)155(263)226-134(89(10)21-5)163(271)227-131(86(7)18-2)159(267)200-81-127(244)223-135(93(14)234)165(273)228-133(88(9)20-4)161(269)212-108(45-33-65-196-170(186)187)146(254)211-110(58-59-122(176)239)142(250)205-90(11)139(247)215-112(138(181)246)73-99-78-192-83-202-99/h22-24,38-39,50-57,78-79,83-95,103-121,129-137,233-238H,17-21,25-37,40-49,58-77,80-82,173-175,180H2,1-16H3,(H2,176,239)(H2,177,240)(H2,178,241)(H2,179,242)(H2,181,246)(H,192,202)(H,193,203)(H,199,264)(H,200,267)(H,201,268)(H,204,249)(H,205,250)(H,206,243)(H,207,253)(H,208,252)(H,209,251)(H,210,259)(H,211,254)(H,212,269)(H,213,272)(H,214,266)(H,215,247)(H,216,248)(H,217,260)(H,218,257)(H,219,255)(H,220,258)(H,221,265)(H,222,270)(H,223,244)(H,224,262)(H,225,256)(H,226,263)(H,227,271)(H,228,273)(H,229,261)(H,230,274)(H4,182,183,194)(H4,184,185,195)(H4,186,187,196)(H4,188,189,197)(H4,190,191,198)/t85-,86-,87-,88-,89-,90-,91-,92+,93+,94+,95+,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,129-,130-,131-,132-,133-,134-,135-,136-,137-/m0/s1
InChI Key LGGRPYXPOUIMKG-OJICBBQQSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
Classification Click here for help
Compound class Peptide
Database Links Click here for help
Specialist databases
GPCRdb Ligand V3 peptide
Other databases
GtoPdb PubChem SID 178102868
PubChem CID 155817494
Search Google for chemical match using the InChIKey LGGRPYXPOUIMKG-OJICBBQQSA-N
Search Google for chemicals with the same backbone LGGRPYXPOUIMKG
UniChem Compound Search for chemical match using the InChIKey LGGRPYXPOUIMKG-OJICBBQQSA-N
UniChem Connectivity Search for chemical match using the InChIKey LGGRPYXPOUIMKG-OJICBBQQSA-N