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BioLiP

PDB CCD ID: QKI
Number of entries in BioLiP: 2
Chemical formula: C17 H12 Cl2 N2 O2
InChI: InChI=1S/C17H12Cl2N2O2/c18-13-6-5-10(7-14(13)19)16(22)17(23)21-15-9-20-8-11-3-1-2-4-12(11)15/h1-9,16,22H,(H,21,23)/t16-/m0/s1
InChIKey: CKFWJQDYTZGUBQ-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)C(c3ccc(c(c3)Cl)Cl)O
CACTVS 3.385O[C@H](C(=O)Nc1cncc2ccccc12)c3ccc(Cl)c(Cl)c3
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cncc2NC(=O)[C@H](c3ccc(c(c3)Cl)Cl)O
CACTVS 3.385O[CH](C(=O)Nc1cncc2ccccc12)c3ccc(Cl)c(Cl)c3
ACDLabs 12.01Clc1ccc(cc1Cl)C(O)C(=O)Nc1cncc2ccccc21
Name:(2S)-2-(3,4-dichlorophenyl)-2-hydroxy-N-(isoquinolin-4-yl)acetamide
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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