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BioLiP

PDB CCD ID: QOC
Number of entries in BioLiP: 1
Chemical formula: C20 H16 Cl2 N2 O
InChI: InChI=1S/C20H16Cl2N2O/c21-17-8-7-13(10-18(17)22)16-6-3-9-24(20(16)25)19-12-23-11-14-4-1-2-5-15(14)19/h1-2,4-5,7-8,10-12,16H,3,6,9H2/t16-/m1/s1
InChIKey: CJNMPNBDTPWBLB-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1ccc(cc1Cl)[CH]2CCCN(C2=O)c3cncc4ccccc34
ACDLabs 12.01Clc1ccc(cc1Cl)C1CCCN(c2cncc3ccccc23)C1=O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2N3CCCC(C3=O)c4ccc(c(c4)Cl)Cl
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2N3CCC[C@@H](C3=O)c4ccc(c(c4)Cl)Cl
CACTVS 3.385Clc1ccc(cc1Cl)[C@H]2CCCN(C2=O)c3cncc4ccccc34
Name:(3R)-3-(3,4-dichlorophenyl)-1-(isoquinolin-4-yl)piperidin-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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