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BioLiP Library

PDB CCD ID: W63
Number of entries in BioLiP: 3
Chemical formula: C11 H14 Cl N O2 S
InChI: InChI=1S/C11H14ClNO2S/c1-8(16-6-5-14)11(15)13-10-4-2-3-9(12)7-10/h2-4,7-8,14H,5-6H2,1H3,(H,13,15)/t8-/m0/s1
InChIKey: UXGQSNBNMMTFDK-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](SCCO)C(=O)Nc1cccc(Cl)c1
ACDLabs 12.01Clc1cc(NC(=O)C(C)SCCO)ccc1
CACTVS 3.385C[C@H](SCCO)C(=O)Nc1cccc(Cl)c1
OpenEye OEToolkits 2.0.7C[C@@H](C(=O)Nc1cccc(c1)Cl)SCCO
OpenEye OEToolkits 2.0.7CC(C(=O)Nc1cccc(c1)Cl)SCCO
Name:(2S)-N-(3-chlorophenyl)-2-[(2-hydroxyethyl)sulfanyl]propanamide
ZINC: ZINC000007198471
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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