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BioLiP

PDB CCD ID: JVI
Number of entries in BioLiP: 2
Chemical formula: C18 H21 N5 O2
InChI: InChI=1S/C18H21N5O2/c1-3-19-18-21-13-6-4-5-12(13)17(22-18)23-10-16(24)20-14-9-11(25-2)7-8-15(14)23/h7-9H,3-6,10H2,1-2H3,(H,20,24)(H,19,21,22)
InChIKey: CQVSFRQJOZPSGM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CCNc1nc2CCCc2c(n1)N1CC(=O)Nc2cc(ccc21)OC
CACTVS 3.385CCNc1nc2CCCc2c(n1)N3CC(=O)Nc4cc(OC)ccc34
OpenEye OEToolkits 2.0.7CCNc1nc2c(c(n1)N3CC(=O)Nc4c3ccc(c4)OC)CCC2
Name:4-[2-(ethylamino)-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).
  • 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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