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BioLiP

PDB CCD ID: RN0
Number of entries in BioLiP: 2
Chemical formula: C18 H15 Cl N2 O4 S
InChI: InChI=1S/C18H15ClN2O4S/c1-26(23,24)25-15-6-5-13-10-20-11-17(16(13)9-15)21-18(22)8-12-3-2-4-14(19)7-12/h2-7,9-11H,8H2,1H3,(H,21,22)
InChIKey: QXFKQZYRPVUBJK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[S](=O)(=O)Oc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1
ACDLabs 12.01Clc1cccc(c1)CC(=O)Nc1cncc2ccc(cc21)OS(C)(=O)=O
OpenEye OEToolkits 2.0.7CS(=O)(=O)Oc1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl
Name:4-[2-(3-chlorophenyl)acetamido]isoquinolin-6-yl methanesulfonate
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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