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BioLiP

PDB CCD ID: 0SX
Number of entries in BioLiP: 2
Chemical formula: C14 H12 Cl N3 O2
InChI: InChI=1S/C14H12ClN3O2/c15-7-3-4-10-8(6-7)11-12(20-10)14(19)18-13(17-11)9-2-1-5-16-9/h3-4,6,9,16H,1-2,5H2,(H,17,18,19)/t9-/m0/s1
InChIKey: JJWLXRKVUJDJKG-VIFPVBQESA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc4cc3c(oc1c3N=C(NC1=O)C2NCCC2)cc4
OpenEye OEToolkits 1.7.6c1cc2c(cc1Cl)c3c(o2)C(=O)NC(=N3)[C@@H]4CCCN4
CACTVS 3.370Clc1ccc2oc3C(=O)NC(=Nc3c2c1)[CH]4CCCN4
CACTVS 3.370Clc1ccc2oc3C(=O)NC(=Nc3c2c1)[C@@H]4CCCN4
OpenEye OEToolkits 1.7.6c1cc2c(cc1Cl)c3c(o2)C(=O)NC(=N3)C4CCCN4
Name:8-chloro-2-[(2S)-pyrrolidin-2-yl][1]benzofuro[3,2-d]pyrimidin-4(3H)-one
ChEMBL: CHEMBL2030402
DrugBank: DB12357
ZINC: ZINC000084668615
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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