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BioLiP

PDB CCD ID: JUL
Number of entries in BioLiP: 2
Chemical formula: C20 H23 N5 O3
InChI: InChI=1S/C20H23N5O3/c1-27-13-5-6-17-16(11-13)21-18(26)12-25(17)19-14-3-2-4-15(14)22-20(23-19)24-7-9-28-10-8-24/h5-6,11H,2-4,7-10,12H2,1H3,(H,21,26)
InChIKey: YWUHOQHUHVSXGB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc2c(c1)NC(=O)CN2c3c4c(nc(n3)N5CCOCC5)CCC4
CACTVS 3.385COc1ccc2N(CC(=O)Nc2c1)c3nc(nc4CCCc34)N5CCOCC5
ACDLabs 12.01COc1cc2NC(=O)CN(c3nc(nc4CCCc34)N3CCOCC3)c2cc1
Name:7-methoxy-4-[2-(morpholin-4-yl)-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).
  • 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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