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BioLiP

PDB CCD ID: R66
Number of entries in BioLiP: 2
Chemical formula: C19 H15 Cl N2 O2
InChI: InChI=1S/C19H15ClN2O2/c20-15-6-3-5-14(10-15)19(24)8-9-22(18(19)23)17-12-21-11-13-4-1-2-7-16(13)17/h1-7,10-12,24H,8-9H2/t19-/m1/s1
InChIKey: YJEUVMCEEMSKGZ-LJQANCHMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2N3CCC(C3=O)(c4cccc(c4)Cl)O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2N3CC[C@](C3=O)(c4cccc(c4)Cl)O
CACTVS 3.385O[C]1(CCN(C1=O)c2cncc3ccccc23)c4cccc(Cl)c4
CACTVS 3.385O[C@]1(CCN(C1=O)c2cncc3ccccc23)c4cccc(Cl)c4
ACDLabs 12.01Clc1cccc(c1)C1(O)CCN(c2cncc3ccccc23)C1=O
Name:(3R)-3-(3-chlorophenyl)-3-hydroxy-1-(isoquinolin-4-yl)pyrrolidin-2-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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