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big dynorphin   Click here for help

GtoPdb Ligand ID: 3669

Synonyms: big dyn
Compound class: Endogenous peptide in human, mouse or rat
Species: Human, Mouse, Rat
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)NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)C(O)C)C(C)C)C(C)C)CCCCN)Cc1ccccc1)CCC(=O)N)CCCN=C(N)N)CCCN=C(N)N)CC(C)C)Cc1ccccc1)Cc1ccc(cc1)O)CCCN=C(N)N)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(C(CC)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(cc1)O)N)CC(C)C)CCCN=C(N)N)CCCN=C(N)N)CCCN=C(N)N)CCCCN)CC(C)C)CCCCN)CC(=O)O)CC(=O)N)CCC(=O)N
Isomeric SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C)C(C)C
InChI InChI=1S/C185H292N58O41/c1-14-104(12)150(241-164(268)125(57-38-80-210-184(202)203)222-156(260)123(55-36-78-208-182(198)199)226-167(271)131(85-101(6)7)233-168(272)133(87-106-41-18-15-19-42-106)217-145(252)97-213-143(250)95-215-152(256)115(190)86-109-60-64-112(245)65-61-109)177(281)230-128(58-39-81-211-185(204)205)178(282)243-82-40-59-139(243)174(278)229-119(51-28-32-74-188)159(263)231-129(83-99(2)3)165(269)223-118(50-27-31-73-187)158(262)236-136(91-111-94-212-116-48-25-24-47-114(111)116)171(275)238-138(93-147(254)255)173(277)237-137(92-142(193)249)172(276)228-126(68-70-140(191)247)161(265)219-117(49-26-30-72-186)154(258)221-124(56-37-79-209-183(200)201)160(264)234-132(90-110-62-66-113(246)67-63-110)153(257)216-96-144(251)214-98-146(253)218-134(88-107-43-20-16-21-44-107)169(273)232-130(84-100(4)5)166(270)225-122(54-35-77-207-181(196)197)155(259)220-121(53-34-76-206-180(194)195)157(261)227-127(69-71-141(192)248)162(266)235-135(89-108-45-22-17-23-46-108)170(274)224-120(52-29-33-75-189)163(267)239-148(102(8)9)175(279)240-149(103(10)11)176(280)242-151(105(13)244)179(283)284/h15-25,41-48,60-67,94,99-105,115,117-139,148-151,212,244-246H,14,26-40,49-59,68-93,95-98,186-190H2,1-13H3,(H2,191,247)(H2,192,248)(H2,193,249)(H,213,250)(H,214,251)(H,215,256)(H,216,257)(H,217,252)(H,218,253)(H,219,265)(H,220,259)(H,221,258)(H,222,260)(H,223,269)(H,224,274)(H,225,270)(H,226,271)(H,227,261)(H,228,276)(H,229,278)(H,230,281)(H,231,263)(H,232,273)(H,233,272)(H,234,264)(H,235,266)(H,236,262)(H,237,277)(H,238,275)(H,239,267)(H,240,279)(H,241,268)(H,242,280)(H,254,255)(H,283,284)(H4,194,195,206)(H4,196,197,207)(H4,198,199,208)(H4,200,201,209)(H4,202,203,210)(H4,204,205,211)/t104-,105+,115-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,148-,149-,150-,151-/m0/s1
InChI Key VPZXNPNLCOYTOT-MBGMINRZSA-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/)
Peptide Sequence Click here for help
YGGFLRRIRPKLKWDNQKRYGGFLRRQFKVVT
Tyr-Gly-Gly-Phe-Leu-Arg-Arg-Ile-Arg-Pro-Lys-Leu-Lys-Trp-Asp-Asn-Gln-Lys-Arg-Tyr-Gly-Gly-Phe-Leu-Arg-Arg-Gln-Phe-Lys-Val-Val-Thr
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel