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BioLiP

PDB CCD ID: X9K
Number of entries in BioLiP: 1
Chemical formula: C22 H19 N5 O2
InChI: InChI=1S/C22H19N5O2/c1-13-12-19(16-10-11-24-20(16)21(13)28)27-26-15-8-6-14(7-9-15)22(29)25-18-5-3-2-4-17(18)23/h2-12,24,28H,23H2,1H3,(H,25,29)/b27-26+
InChIKey: AVQOPWVXLVSAIX-CYYJNZCTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(c2cc[nH]c2c1O)/N=N/c3ccc(cc3)C(=O)Nc4ccccc4N
OpenEye OEToolkits 2.0.7Cc1cc(c2cc[nH]c2c1O)N=Nc3ccc(cc3)C(=O)Nc4ccccc4N
CACTVS 3.385Cc1cc(N=Nc2ccc(cc2)C(=O)Nc3ccccc3N)c4cc[nH]c4c1O
Name:~{N}-(2-aminophenyl)-4-[(~{E})-(6-methyl-7-oxidanyl-1~{H}-indol-4-yl)diazenyl]benzamide
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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