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BioLiP

PDB CCD ID: 1TD
Number of entries in BioLiP: 4
Chemical formula: C16 H11 N O3
InChI: InChI=1S/C16H11NO3/c18-15-13(12-6-1-2-7-14(12)17-15)9-10-4-3-5-11(8-10)16(19)20/h1-9H,(H,17,18)(H,19,20)/b13-9+
InChIKey: MJKGNDUTAHLMMQ-UKTHLTGXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc2c(c1)/C(=C\c3cccc(c3)C(=O)O)/C(=O)N2
CACTVS 3.385OC(=O)c1cccc(c1)\C=C/2C(=O)Nc3ccccc/23
OpenEye OEToolkits 1.9.2c1ccc2c(c1)C(=Cc3cccc(c3)C(=O)O)C(=O)N2
ACDLabs 12.01O=C(O)c1cccc(c1)\C=C3/c2ccccc2NC3=O
CACTVS 3.385OC(=O)c1cccc(c1)C=C2C(=O)Nc3ccccc23
Name:3-[(E)-(2-oxidanylidene-1H-indol-3-ylidene)methyl]benzoic acid
ZINC: ZINC000012338559
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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