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BioLiP

PDB CCD ID: 96S
Number of entries in BioLiP: 1
Chemical formula: C20 H19 Cl2 N5 O2
InChI: InChI=1S/C20H19Cl2N5O2/c1-3-27-13(8-12-4-5-14(29-2)9-15(12)21)10-26(20(27)28)11-18-23-16-6-7-17(22)24-19(16)25-18/h4-7,9-10H,3,8,11H2,1-2H3,(H,23,24,25)
InChIKey: RDYREYRDYHMQKI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc4c(CC=3N(C(=O)N(Cc2nc1c(nc(cc1)Cl)n2)C=3)CC)ccc(c4)OC
OpenEye OEToolkits 2.0.6CCN1C(=CN(C1=O)Cc2[nH]c3ccc(nc3n2)Cl)Cc4ccc(cc4Cl)OC
CACTVS 3.385CCN1C(=O)N(Cc2[nH]c3ccc(Cl)nc3n2)C=C1Cc4ccc(OC)cc4Cl
Name:1-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-4-[(2-chloro-4-methoxyphenyl)methyl]-3-ethyl-1,3-dihydro-2H-imidazol-2-one
ChEMBL: CHEMBL4757779
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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