α-conotoxin GI   

GtoPdb Ligand ID: 3983

Synonyms: G1
Comment: From Conus geographus (Geography cone)
2D Structure
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SMILES / InChI / InChIKey
Canonical SMILES OCC1NC(=O)C(Cc2cccc(c2)O)NC(=O)C(Cc2[nH]cnc2)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C2CSSCC(C(=O)NC(CSSCC(NC1=O)C(=O)N)C(=O)NC(CC(=O)N)C(=O)N1CCCC1C(=O)NC(C(=O)N2)C)NC(=O)C(CCC(=O)O)N
Isomeric SMILES OC[C@@H]1NC(=O)[C@H](Cc2cccc(c2)O)NC(=O)[C@H](Cc2[nH]cnc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@@H](CSSC[C@H](NC1=O)C(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N2)C)NC(=O)[C@H](CCC(=O)O)N
InChI InChI=1S/C55H80N20O18S4/c1-25-44(83)72-36-21-95-97-22-37(73-45(84)29(56)9-10-42(80)81)52(91)74-38(51(90)69-33(16-40(57)78)54(93)75-12-4-8-39(75)53(92)65-25)23-96-94-20-35(43(58)82)71-50(89)34(19-76)70-48(87)31(14-26-5-2-6-28(77)13-26)67-49(88)32(15-27-17-61-24-64-27)68-47(86)30(7-3-11-62-55(59)60)66-41(79)18-63-46(36)85/h2,5-6,13,17,24-25,29-39,76-77H,3-4,7-12,14-16,18-23,56H2,1H3,(H2,57,78)(H2,58,82)(H,61,64)(H,63,85)(H,65,92)(H,66,79)(H,67,88)(H,68,86)(H,69,90)(H,70,87)(H,71,89)(H,72,83)(H,73,84)(H,74,91)(H,80,81)(H4,59,60,62)/t25-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-/m0/s1
InChI Key CSUQNJQRLCOOSR-NAKBKFBQSA-N
Peptide Sequence
ECCNPACGRHYSC
Glu-Cys-Cys-Asn-Pro-Ala-Cys-Gly-Arg-His-Tyr-Ser-Cys-NH2
Post-translational Modification
C-terminal cysteine residue undergoes amidation; diuslphide bond formation between cysteine residues at positions 2 and 7 and 3 and 13
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InChI standard key Download

Molecular structure representations generated using Open Babel