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BioLiP

PDB CCD ID: 6VX
Number of entries in BioLiP: 1
Chemical formula: C15 H12 N2 O4 S2
InChI: InChI=1S/C15H12N2O4S2/c18-14(13(23(19,20)21)10-6-2-1-3-7-10)17-15-16-11-8-4-5-9-12(11)22-15/h1-9,13H,(H,16,17,18)(H,19,20,21)/t13-/m0/s1
InChIKey: VEVZMUHLTRGYHA-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[S](=O)(=O)[C@H](C(=O)Nc1sc2ccccc2n1)c3ccccc3
OpenEye OEToolkits 2.0.5c1ccc(cc1)C(C(=O)Nc2nc3ccccc3s2)S(=O)(=O)O
OpenEye OEToolkits 2.0.5c1ccc(cc1)[C@@H](C(=O)Nc2nc3ccccc3s2)S(=O)(=O)O
CACTVS 3.385O[S](=O)(=O)[CH](C(=O)Nc1sc2ccccc2n1)c3ccccc3
Name:(1~{S})-2-(1,3-benzothiazol-2-ylamino)-2-oxidanylidene-1-phenyl-ethanesulfonic acid
ZINC: ZINC000584905219
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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