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α-conotoxin ArIB   Click here for help

GtoPdb Ligand ID: 4007

Compound class: Peptide
Comment: From Conus arenatus (Sand-dusted cone).
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 SCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CS)C(C)C)Cc1nc[nH]c1)CC(=O)N)CC(=O)N)C(C)C)CCCN=C(N)N)NC(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(CC(=O)O)N)CCC(=O)O)CS)CS)CO)CC(=O)N)C
Isomeric SMILES CC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)O)C(C)C
InChI InChI=1S/C71H113N25O26S4/c1-29(2)52(66(117)85-37(19-47(73)98)58(109)86-38(20-48(74)99)68(119)96-16-8-11-46(96)65(116)84-36(17-32-22-78-28-80-32)59(110)94-53(30(3)4)67(118)92-44(27-126)70(121)122)93-57(108)34(9-6-14-79-71(76)77)83-61(112)41(24-123)89-54(105)31(5)81-64(115)45-10-7-15-95(45)69(120)39(21-49(75)100)87-60(111)40(23-97)88-62(113)42(25-124)91-63(114)43(26-125)90-56(107)35(12-13-50(101)102)82-55(106)33(72)18-51(103)104/h22,28-31,33-46,52-53,97,123-126H,6-21,23-27,72H2,1-5H3,(H2,73,98)(H2,74,99)(H2,75,100)(H,78,80)(H,81,115)(H,82,106)(H,83,112)(H,84,116)(H,85,117)(H,86,109)(H,87,111)(H,88,113)(H,89,105)(H,90,107)(H,91,114)(H,92,118)(H,93,108)(H,94,110)(H,101,102)(H,103,104)(H,121,122)(H4,76,77,79)/t31-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,52-,53-/m0/s1
InChI Key YRXAPIQPBSKAMJ-WDCFXWORSA-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
DECCSNPACRVNNPHVC
Asp-Glu-Cys-Cys-Ser-Asn-Pro-Ala-Cys-Arg-Val-Asn-Asn-Pro-His-Val-Cys
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Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel