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BioLiP

PDB CCD ID: EC3
Number of entries in BioLiP: 1
Chemical formula: C14 H13 Cl N2 O2
InChI: InChI=1S/C14H13ClN2O2/c15-11-7-9(8-17-6-2-4-12(17)18)14(19)13-10(11)3-1-5-16-13/h1,3,5,7,19H,2,4,6,8H2
InChIKey: YWICHOLVOTVAMW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Oc1c(CN2CCCC2=O)cc(Cl)c3cccnc13
OpenEye OEToolkits 2.0.7c1cc2c(cc(c(c2nc1)O)CN3CCCC3=O)Cl
Name:1-[(5-chloranyl-8-oxidanyl-quinolin-7-yl)methyl]pyrrolidin-2-one
ChEMBL: CHEMBL5184341
ZINC: ZINC000000134548
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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