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conantokin-G   Click here for help

GtoPdb Ligand ID: 4161

Synonyms: conotoxin GV
Compound class: Peptide
Comment: From Conus geographus (Geography 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 NCCCCC(C(=O)NC(C(=O)NC(C(=O)N)CC(=O)N)CO)NC(=O)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)C(NC(=O)C(NC(=O)C(NC(=O)CN)CCC(=O)O)CC(C(=O)O)C(=O)O)CC(C(=O)O)C(=O)O)CC(C)C)CCC(=O)N)CC(C(=O)O)C(=O)O)CC(=O)N)CCC(=O)N)CC(C(=O)O)C(=O)O)CC(C)C)CCCNC(=N)N)CC(C(=O)O)C(=O)O
Isomeric SMILES NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CC(=O)N)CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CN)CCC(=O)O)CC(C(=O)O)C(=O)O)CC(C(=O)O)C(=O)O)CC(C)C)CCC(=O)N)CC(C(=O)O)C(=O)O)CC(=O)N)CCC(=O)N)CC(C(=O)O)C(=O)O)CC(C)C)CCCNC(=N)N)CC(C(=O)O)C(=O)O
InChI InChI=1S/C88H138N26O44/c1-7-34(6)61(77(138)103-41(12-10-20-98-88(96)97)63(124)107-48(23-35(78(139)140)79(141)142)69(130)100-40(11-8-9-19-89)64(125)113-54(31-115)76(137)104-45(62(95)123)28-57(93)118)114-75(136)47(22-33(4)5)106-70(131)49(24-36(80(143)144)81(145)146)109-67(128)44(14-17-56(92)117)102-74(135)53(29-58(94)119)112-73(134)51(26-38(84(151)152)85(153)154)110-66(127)43(13-16-55(91)116)101-68(129)46(21-32(2)3)105-71(132)52(27-39(86(155)156)87(157)158)111-72(133)50(25-37(82(147)148)83(149)150)108-65(126)42(15-18-60(121)122)99-59(120)30-90/h32-54,61,115H,7-31,89-90H2,1-6H3,(H2,91,116)(H2,92,117)(H2,93,118)(H2,94,119)(H2,95,123)(H,99,120)(H,100,130)(H,101,129)(H,102,135)(H,103,138)(H,104,137)(H,105,132)(H,106,131)(H,107,124)(H,108,126)(H,109,128)(H,110,127)(H,111,133)(H,112,134)(H,113,125)(H,114,136)(H,121,122)(H,139,140)(H,141,142)(H,143,144)(H,145,146)(H,147,148)(H,149,150)(H,151,152)(H,153,154)(H,155,156)(H,157,158)(H4,96,97,98)/t34-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,61-/m0/s1
InChI Key HTBKFGWATIYCSF-QGXIKSNHSA-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
GEEELQENQELIREKSN
Gly-Glu-(4-carboxy)Glu-(4-carboxy)Glu-Leu-Gln-(4-carboxy)Glu-Asn-Gln-(4-carboxy)Glu-Leu-Ile-Arg-(4-carboxy)Glu-Lys-Ser-Asn-NH2
Post-translational Modification
Amidation of C-terminal asparagine residue; carboxylation of glutamate residues at positions 3, 4, 7, 10, and 14 (represented by (4-carboxy)).
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