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BioLiP

PDB CCD ID: JVR
Number of entries in BioLiP: 2
Chemical formula: C19 H21 N5 O2
InChI: InChI=1S/C19H21N5O2/c1-26-12-7-8-16-15(9-12)21-17(25)10-24(16)18-13-3-2-4-14(13)22-19(23-18)20-11-5-6-11/h7-9,11H,2-6,10H2,1H3,(H,21,25)(H,20,22,23)
InChIKey: PQVFTRMKRDTVIW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01COc1ccc2c(NC(=O)CN2c2nc(NC3CC3)nc3CCCc32)c1
OpenEye OEToolkits 2.0.7COc1ccc2c(c1)NC(=O)CN2c3c4c(nc(n3)NC5CC5)CCC4
CACTVS 3.385COc1ccc2N(CC(=O)Nc2c1)c3nc(NC4CC4)nc5CCCc35
Name:4-[2-(cyclopropylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one
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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