V3 peptide   Click here for help

GtoPdb Ligand ID: 6248

Compound class: Peptide
2D Structure
Click here for help

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.

✖
Click here for structure editor
SMILES / InChI / InChIKey
Click here for help

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/)

✖
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/)
References
1. Shen W, Proost P, Li B, Gong W, Le Y, Sargeant R, Murphy PM, Van Damme J, Wang JM. (2000)
Activation of the chemotactic peptide receptor FPRL1 in monocytes phosphorylates the chemokine receptor CCR5 and attenuates cell responses to selected chemokines.
Biochem Biophys Res Commun, 272 (1): 276-83. [PMID:10872839]