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BioLiP

PDB CCD ID: 5EZ
Number of entries in BioLiP: 1
Chemical formula: C14 H15 Cl N2 O2
InChI: InChI=1S/C14H15ClN2O2/c15-12-6-11-10(2-4-17-14(11)18)5-13(12)19-8-9-1-3-16-7-9/h2,4-6,9,16H,1,3,7-8H2,(H,17,18)/t9-/m1/s1
InChIKey: RCMBOTAAIQVYEO-SECBINFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1c2c(cc(c1OC[C@@H]3CCNC3)Cl)C(=O)NC=C2
CACTVS 3.385Clc1cc2C(=O)NC=Cc2cc1OC[C@@H]3CCNC3
OpenEye OEToolkits 1.9.2c1c2c(cc(c1OCC3CCNC3)Cl)C(=O)NC=C2
ACDLabs 12.01O=C3NC=Cc2cc(OCC1CCNC1)c(Cl)cc23
CACTVS 3.385Clc1cc2C(=O)NC=Cc2cc1OC[CH]3CCNC3
Name:7-choro-6-[(3R)-pyrrolidin-3-ylmethoxy]isoquinolin-1(2H)-one
ChEMBL: CHEMBL2391618
ZINC: ZINC000095920662
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)(download the PDF file).
  • 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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