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BioLiP

PDB CCD ID: 22T
Number of entries in BioLiP: 1
Chemical formula: C13 H13 Cl N2 O2
InChI: InChI=1S/C13H13ClN2O2/c14-11-6-10-8(1-4-16-13(10)17)5-12(11)18-9-2-3-15-7-9/h1,4-6,9,15H,2-3,7H2,(H,16,17)/t9-/m0/s1
InChIKey: CHDOJNHHXLLFJK-VIFPVBQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1c2c(cc(c1O[C@H]3CCNC3)Cl)C(=O)NC=C2
CACTVS 3.385Clc1cc2C(=O)NC=Cc2cc1O[CH]3CCNC3
OpenEye OEToolkits 1.9.2c1c2c(cc(c1OC3CCNC3)Cl)C(=O)NC=C2
CACTVS 3.385Clc1cc2C(=O)NC=Cc2cc1O[C@H]3CCNC3
ACDLabs 12.01O=C3NC=Cc2cc(OC1CCNC1)c(Cl)cc23
Name:7-chloranyl-6-[(3S)-pyrrolidin-3-yl]oxy-2H-isoquinolin-1-one
ChEMBL: CHEMBL2391620
ZINC: ZINC000095920661
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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