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BioLiP

PDB CCD ID: A1ATR
Number of entries in BioLiP: 1
Chemical formula: C26 H18 N2 O4 S2
InChI: InChI=1S/C26H18N2O4S2/c29-25-24(17-20-10-6-7-13-23(20)32-21-11-2-1-3-12-21)33-26(27-25)28-34(30,31)22-15-14-18-8-4-5-9-19(18)16-22/h1-17H,(H,27,28,29)/b24-17-
InChIKey: UIPSKQQKIPOXRV-ULJHMMPZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C1N=C(N[S](=O)(=O)c2ccc3ccccc3c2)SC1=Cc4ccccc4Oc5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)Oc2ccccc2C=C3C(=O)N=C(S3)NS(=O)(=O)c4ccc5ccccc5c4
CACTVS 3.385O=C/1N=C(N[S](=O)(=O)c2ccc3ccccc3c2)SC/1=C/c4ccccc4Oc5ccccc5
ACDLabs 12.01O=C1N=C(NS(=O)(=O)c2cc3ccccc3cc2)S\C1=C/c1ccccc1Oc1ccccc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)Oc2ccccc2/C=C\3/C(=O)N=C(S3)NS(=O)(=O)c4ccc5ccccc5c4
Name:N-{(5Z)-4-oxo-5-[(2-phenoxyphenyl)methylidene]-4,5-dihydro-1,3-thiazol-2-yl}naphthalene-2-sulfonamide

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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