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BioLiP

PDB CCD ID: DOQ
Number of entries in BioLiP: 23
Chemical formula: C15 H21 N O6
InChI: InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3+,8-4-/t9-,10+,11-,13+/m1/s1
InChIKey: VZFRNCSOCOPNDB-AOKDLOFSSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)C(/C=C/C=C(\C1C(C(C(=O)O)NC1)CC(=O)O)C)C
OpenEye OEToolkits 1.5.0CC(C=CC=C(C)C1CNC(C1CC(=O)O)C(=O)O)C(=O)O
OpenEye OEToolkits 1.5.0C[C@H](\C=C\C=C(\C)/[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O)C(=O)O
CACTVS 3.341C[CH](C=CC=C(C)[CH]1CN[CH]([CH]1CC(O)=O)C(O)=O)C(O)=O
CACTVS 3.341C[C@H](\C=C\C=C(\C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O)C(O)=O
Name:(2S,3S,4S)-2-CARBOXY-4-[(1Z,3E,5R)-5-CARBOXY-1-METHYL-1,3-HEXADIENYL]-3-PYRROLIDINEACETIC ACID;
(2S,3S,4S)-3-CARBOXYMETHYL-4-[(1Z,3E,5R)-5-CARBOXY-1-METHYL-HEXA-1,3-DIENYL]-PYRROLIDINE-2-CARBOXYLIC ACID;
DOMOIC ACID
ChEMBL: CHEMBL1232313
DrugBank: DB02852
ZINC: ZINC000003995581
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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