NPY-(13-36)   Click here for help

GtoPdb Ligand ID: 3903

Synonyms: neuropeptide Y (13-36)
Compound class: Peptide
Comment: Fragment of NPY
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 CSCCC(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)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)Cc1ccc(cc1)O)CCCN=C(N)N)CCC(=O)N)CCCN=C(N)N)C(O)C)C(CC)C)CC(C)C)CC(=O)N)C(CC)C)Cc1ccc(cc1)O)Cc1nc[nH]c1)CCCN=C(N)N)CC(C)C)C)CO)Cc1ccc(cc1)O)Cc1ccc(cc1)O)CCCN=C(N)N)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C1CCCN1)C)CCC(=O)O)CC(=O)O
Isomeric SMILES CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)CCCN=C(N)N)CCC(=O)N)CCCN=C(N)N)[C@H](O)C)[C@H](CC)C)CC(C)C)CC(=O)N)[C@H](CC)C)Cc1ccc(cc1)O)Cc1nc[nH]c1)CCCN=C(N)N)CC(C)C)C)CO)Cc1ccc(cc1)O)Cc1ccc(cc1)O)CCCN=C(N)N)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1)C)CCC(=O)O)CC(=O)O
InChI InChI=1S/C134H206N40O37S/c1-14-67(7)104(127(207)169-96(60-101(136)182)122(202)163-91(54-66(5)6)124(204)173-105(68(8)15-2)128(208)174-106(72(12)176)129(209)161-86(25-20-51-150-134(143)144)112(192)159-87(42-44-100(135)181)116(196)157-85(24-19-50-149-133(141)142)115(195)170-98(130(210)211)58-76-32-40-81(180)41-33-76)172-125(205)94(57-75-30-38-80(179)39-31-75)166-121(201)95(59-77-62-145-64-151-77)167-114(194)84(23-18-49-148-132(139)140)158-118(198)90(53-65(3)4)162-109(189)71(11)154-126(206)99(63-175)171-120(200)93(56-74-28-36-79(178)37-29-74)165-119(199)92(55-73-26-34-78(177)35-27-73)164-113(193)83(22-17-48-147-131(137)138)155-107(187)70(10)153-111(191)89(46-52-212-13)160-123(203)97(61-103(185)186)168-117(197)88(43-45-102(183)184)156-108(188)69(9)152-110(190)82-21-16-47-146-82/h26-41,62,64-72,82-99,104-106,146,175-180H,14-25,42-61,63H2,1-13H3,(H2,135,181)(H2,136,182)(H,145,151)(H,152,190)(H,153,191)(H,154,206)(H,155,187)(H,156,188)(H,157,196)(H,158,198)(H,159,192)(H,160,203)(H,161,209)(H,162,189)(H,163,202)(H,164,193)(H,165,199)(H,166,201)(H,167,194)(H,168,197)(H,169,207)(H,170,195)(H,171,200)(H,172,205)(H,173,204)(H,174,208)(H,183,184)(H,185,186)(H,210,211)(H4,137,138,147)(H4,139,140,148)(H4,141,142,149)(H4,143,144,150)/t67-,68-,69-,70-,71-,72+,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,104-,105-,106-/m0/s1
InChI Key WNYKZOWMSHGMPJ-YGPTWXQHSA-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
PAEDMARYYSALRHYINLITRQRY
Pro-Ala-Glu-Asp-Met-Ala-Arg-Tyr-Tyr-Ser-Ala-Leu-Arg-His-Tyr-Ile-Asn-Leu-Ile-Thr-Arg-Gln-Arg-Tyr
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