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BioLiP

PDB CCD ID: JV9
Number of entries in BioLiP: 2
Chemical formula: C17 H19 N5 O2
InChI: InChI=1S/C17H19N5O2/c1-18-17-20-12-5-3-4-11(12)16(21-17)22-9-15(23)19-13-8-10(24-2)6-7-14(13)22/h6-8H,3-5,9H2,1-2H3,(H,19,23)(H,18,20,21)
InChIKey: BRTSQLXTBUCXNF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNc1nc2c(c(n1)N3CC(=O)Nc4c3ccc(c4)OC)CCC2
ACDLabs 12.01CNc1nc2CCCc2c(n1)N1CC(=O)Nc2cc(ccc21)OC
CACTVS 3.385CNc1nc2CCCc2c(n1)N3CC(=O)Nc4cc(OC)ccc34
Name:7-methoxy-4-[2-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-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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