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BioLiP

PDB CCD ID: Y5L
Number of entries in BioLiP: 2
Chemical formula: C16 H15 Cl N4 O2
InChI: InChI=1S/C16H15ClN4O2/c1-23-9-5-6-13-12(7-9)18-14(22)8-21(13)15-10-3-2-4-11(10)19-16(17)20-15/h5-7H,2-4,8H2,1H3,(H,18,22)
InChIKey: JFFNCFQJSOVJEN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc2N(CC(=O)Nc2c1)c3nc(Cl)nc4CCCc34
OpenEye OEToolkits 2.0.7COc1ccc2c(c1)NC(=O)CN2c3c4c(nc(n3)Cl)CCC4
ACDLabs 12.01c1(Cl)nc4c(c(n1)N3c2ccc(cc2NC(=O)C3)OC)CCC4
Name:4-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one
ChEMBL: CHEMBL4879163
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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