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BioLiP

PDB CCD ID: CJG
Number of entries in BioLiP: 2
Chemical formula: C22 H21 Cl2 N3 O3
InChI: InChI=1S/C22H21Cl2N3O3/c1-10-7-11(2)25-21(28)16(10)9-27-6-5-14-17(23)8-15(20(24)19(14)22(27)29)18-12(3)26-30-13(18)4/h7-8H,5-6,9H2,1-4H3,(H,25,28)
InChIKey: PDKDOPJQPKXNCT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1=CC(=C(CN2CCc3c(Cl)cc(c(Cl)c3C2=O)c4c(C)onc4C)C(=O)N1)C
OpenEye OEToolkits 2.0.6Cc1c(c(on1)C)c2cc(c3c(c2Cl)C(=O)N(CC3)CC4=C(C=C(NC4=O)C)C)Cl
ACDLabs 12.01c1(cc(c(c2c1CCN(C2=O)CC3=C(C=C(C)NC3=O)C)Cl)c4c(noc4C)C)Cl
Name:5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one
ChEMBL: CHEMBL3911017
ZINC: ZINC000217956943
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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