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BioLiP

PDB CCD ID: 6VY
Number of entries in BioLiP: 1
Chemical formula: C14 H13 N O4 S
InChI: InChI=1S/C14H13NO4S/c16-14(15-12-9-5-2-6-10-12)13(20(17,18)19)11-7-3-1-4-8-11/h1-10,13H,(H,15,16)(H,17,18,19)/t13-/m0/s1
InChIKey: PCEDFPTYRADALF-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[S](=O)(=O)[CH](C(=O)Nc1ccccc1)c2ccccc2
CACTVS 3.385O[S](=O)(=O)[C@H](C(=O)Nc1ccccc1)c2ccccc2
OpenEye OEToolkits 2.0.5c1ccc(cc1)C(C(=O)Nc2ccccc2)S(=O)(=O)O
OpenEye OEToolkits 2.0.5c1ccc(cc1)[C@@H](C(=O)Nc2ccccc2)S(=O)(=O)O
Name:(1~{S})-2-oxidanylidene-1-phenyl-2-phenylazanyl-ethanesulfonic acid
ZINC: ZINC000584905115
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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