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BioLiP

PDB CCD ID: 3ER
Number of entries in BioLiP: 0
Chemical formula: C9 H10 Cl N O4 S
InChI: InChI=1S/C9H10ClNO4S/c1-16(14,15)11-8(9(12)13)6-3-2-4-7(10)5-6/h2-5,8,11H,1H3,(H,12,13)/t8-/m0/s1
InChIKey: JZLYQGOUHRQDNM-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CS(=O)(=O)N[C@@H](c1cccc(c1)Cl)C(=O)O
CACTVS 3.385C[S](=O)(=O)N[CH](C(O)=O)c1cccc(Cl)c1
OpenEye OEToolkits 1.7.6CS(=O)(=O)NC(c1cccc(c1)Cl)C(=O)O
ACDLabs 12.01Clc1cc(ccc1)C(NS(=O)(=O)C)C(=O)O
CACTVS 3.385C[S](=O)(=O)N[C@H](C(O)=O)c1cccc(Cl)c1
Name:(2S)-(3-chlorophenyl)[(methylsulfonyl)amino]ethanoic acid
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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