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BioLiP

PDB CCD ID: IJB
Number of entries in BioLiP: 1
Chemical formula: C16 H12 N2 O3
InChI: InChI=1S/C16H12N2O3/c17-11-5-6-12-13(15(19)18-14(12)8-11)7-9-1-3-10(4-2-9)16(20)21/h1-8H,17H2,(H,18,19)(H,20,21)/b13-7+
InChIKey: ZHACTBVJLNRYNH-NTUHNPAUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1/C=C/2\c3ccc(cc3NC2=O)N)C(=O)O
CACTVS 3.385Nc1ccc2c(NC(=O)C2=Cc3ccc(cc3)C(O)=O)c1
OpenEye OEToolkits 2.0.7c1cc(ccc1C=C2c3ccc(cc3NC2=O)N)C(=O)O
CACTVS 3.385Nc1ccc\2c(NC(=O)C\2=C/c3ccc(cc3)C(O)=O)c1
Name:4-[(~{E})-(6-azanyl-2-oxidanylidene-1~{H}-indol-3-ylidene)methyl]benzoic acid
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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