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BioLiP

PDB CCD ID: 04L
Number of entries in BioLiP: 1
Chemical formula: C29 H23 N5 O2
InChI: InChI=1S/C29H23N5O2/c1-19-12-14-22(31-26(35)15-13-20-8-4-2-5-9-20)16-24(19)29(36)32-23-17-25-28(30-18-23)34-27(33-25)21-10-6-3-7-11-21/h2-18H,1H3,(H,31,35)(H,32,36)(H,30,33,34)/b15-13+
InChIKey: ZNIFXENZPBLKBE-FYWRMAATSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(\C=C\c1ccccc1)Nc2cc(c(cc2)C)C(=O)Nc4cc5nc(c3ccccc3)nc5nc4
OpenEye OEToolkits 1.7.0Cc1ccc(cc1C(=O)Nc2cc3c([nH]c(n3)c4ccccc4)nc2)NC(=O)C=Cc5ccccc5
CACTVS 3.370Cc1ccc(NC(=O)C=Cc2ccccc2)cc1C(=O)Nc3cnc4[nH]c(nc4c3)c5ccccc5
OpenEye OEToolkits 1.7.0Cc1ccc(cc1C(=O)Nc2cc3c([nH]c(n3)c4ccccc4)nc2)NC(=O)/C=C/c5ccccc5
CACTVS 3.370Cc1ccc(NC(=O)/C=C/c2ccccc2)cc1C(=O)Nc3cnc4[nH]c(nc4c3)c5ccccc5
Name:2-methyl-N-(2-phenyl-3H-imidazo[4,5-b]pyridin-6-yl)-5-{[(2E)-3-phenylprop-2-enoyl]amino}benzamide
ZINC: ZINC000034964612
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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