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BioLiP

PDB CCD ID: 5M2
Number of entries in BioLiP: 1
Chemical formula: C13 H11 N O4
InChI: InChI=1S/C13H11NO4/c1-7-8-4-5-14-10(8)3-2-9(7)11(15)6-12(16)13(17)18/h2-6,14,16H,1H3,(H,17,18)/b12-6-
InChIKey: QJSXAVSRYGOMTR-SDQBBNPISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1c2cc[nH]c2ccc1C(=O)/C=C(/C(=O)O)\O
CACTVS 3.385Cc1c(ccc2[nH]ccc12)C(=O)C=C(O)C(O)=O
CACTVS 3.385Cc1c(ccc2[nH]ccc12)C(=O)\C=C(/O)C(O)=O
OpenEye OEToolkits 2.0.4Cc1c2cc[nH]c2ccc1C(=O)C=C(C(=O)O)O
Name:(~{Z})-4-(4-methyl-1~{H}-indol-5-yl)-2-oxidanyl-4-oxidanylidene-but-2-enoic acid
ZINC: ZINC000584904848
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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