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BioLiP

PDB CCD ID: R92
Number of entries in BioLiP: 1
Chemical formula: C15 H15 Cl N2 O4 S
InChI: InChI=1S/C15H15ClN2O4S/c1-9(11-4-2-3-5-13(11)19)18-15(20)10-6-7-12(16)14(8-10)23(17,21)22/h2-9,19H,1H3,(H,18,20)(H2,17,21,22)/t9-/m0/s1
InChIKey: YTZRBQIEUYQFPK-VIFPVBQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(c1ccccc1O)NC(=O)c2ccc(c(c2)S(=O)(=O)N)Cl
OpenEye OEToolkits 2.0.6C[C@@H](c1ccccc1O)NC(=O)c2ccc(c(c2)S(=O)(=O)N)Cl
CACTVS 3.385C[CH](NC(=O)c1ccc(Cl)c(c1)[S](N)(=O)=O)c2ccccc2O
CACTVS 3.385C[C@H](NC(=O)c1ccc(Cl)c(c1)[S](N)(=O)=O)c2ccccc2O
Name:4-chloranyl-~{N}-[(1~{S})-1-(2-hydroxyphenyl)ethyl]-3-sulfamoyl-benzamide
ZINC: ZINC000000638492
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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