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BioLiP

PDB CCD ID: X9M
Number of entries in BioLiP: 1
Chemical formula: C35 H35 N5 O3
InChI: InChI=1S/C35H35N5O3/c1-22-27(6-5-7-29(22)37-33(41)24-12-14-26(15-13-24)35(2,3)4)28-16-17-36-32-30(28)38-31(39-32)23-8-10-25(11-9-23)34(42)40-18-20-43-21-19-40/h5-17H,18-21H2,1-4H3,(H,37,41)(H,36,38,39)
InChIKey: CMNOPGSZOYYDCD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(cccc1NC(=O)c2ccc(cc2)C(C)(C)C)c3ccnc4c3[nH]c(n4)c5ccc(cc5)C(=O)N6CCOCC6
CACTVS 3.385Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1c3ccnc4nc([nH]c34)c5ccc(cc5)C(=O)N6CCOCC6
ACDLabs 12.01c1(ccnc4c1nc(c2ccc(cc2)C(N3CCOCC3)=O)n4)c5c(C)c(ccc5)NC(=O)c6ccc(C(C)(C)C)cc6
Name:4-tert-butyl-N-(2-methyl-3-{2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl}phenyl)benzamide
ChEMBL: CHEMBL4872106
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)(download the PDF file).
  • 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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