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BioLiP

PDB CCD ID: JW4
Number of entries in BioLiP: 1
Chemical formula: C25 H22 N4 O
InChI: InChI=1S/C25H22N4O/c1-13-6-9-20-18(5-4-10-26-20)22(13)19-11-17(23-14(2)29-30-15(23)3)12-21-24(19)28-25(27-21)16-7-8-16/h4-6,9-12,16H,7-8H2,1-3H3,(H,27,28)
InChIKey: KHQQNXFBTALTQF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccc2c(c1c3cc(cc4c3nc([nH]4)C5CC5)c6c(noc6C)C)cccn2
CACTVS 3.385Cc1onc(C)c1c2cc3[nH]c(nc3c(c2)c4c(C)ccc5ncccc45)C6CC6
ACDLabs 12.01c3(cc2nc(C1CC1)nc2c(c3)c5c4cccnc4ccc5C)c6c(C)noc6C
Name:4-(2-cyclopropyl-7-(6-methylquinolin-5-yl)-1H-benzo[d]imidazol-5-yl)-3,5-dimethylisoxazole
ChEMBL: CHEMBL3926851
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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