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neuropeptide AF   Click here for help

GtoPdb Ligand ID: 3735

Abbreviated name: NPAF
Compound class: Endogenous peptide in human, mouse or rat
Species: Human
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 OCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)Cc1ccccc1)CCCN=C(N)N)CCC(=O)N)C)C)CC(C)C)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)CNC(=O)C(N)C)CCC(=O)O)CC(C)C)CC(=O)N)CO)CCC(=O)N)Cc1ccccc1
Isomeric SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChI InChI=1S/C90H131N25O26/c1-45(2)34-59(104-72(122)42-100-76(127)56(28-31-73(123)124)103-71(121)41-99-74(125)47(5)91)81(132)111-63(39-70(94)120)84(135)114-65(43-116)85(136)106-57(26-29-68(92)118)79(130)109-61(36-50-18-10-8-11-19-50)82(133)110-62(38-52-40-98-54-23-15-14-22-53(52)54)83(134)113-66(44-117)86(137)108-60(35-46(3)4)80(131)101-48(6)75(126)102-49(7)88(139)115-33-17-25-67(115)87(138)107-58(27-30-69(93)119)78(129)105-55(24-16-32-97-90(95)96)77(128)112-64(89(140)141)37-51-20-12-9-13-21-51/h8-15,18-23,40,45-49,55-67,98,116-117H,16-17,24-39,41-44,91H2,1-7H3,(H2,92,118)(H2,93,119)(H2,94,120)(H,99,125)(H,100,127)(H,101,131)(H,102,126)(H,103,121)(H,104,122)(H,105,129)(H,106,136)(H,107,138)(H,108,137)(H,109,130)(H,110,133)(H,111,132)(H,112,128)(H,113,134)(H,114,135)(H,123,124)(H,140,141)(H4,95,96,97)/t47-,48-,49-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-/m0/s1
InChI Key YPBGORNZMUQFSF-KWFINLGMSA-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
AGEGLNSQFWSLAAPQRF
Ala-Gly-Glu-Gly-Leu-Asn-Ser-Gln-Phe-Trp-Ser-Leu-Ala-Ala-Pro-Gln-Arg-Phe
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