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BioLiP

PDB CCD ID: 36V
Number of entries in BioLiP: 3
Chemical formula: C18 H15 N O4 S
InChI: InChI=1S/C18H15NO4S/c20-15-10-13(12-6-2-1-3-7-12)11-16(21)18(15)24-17-9-5-4-8-14(17)19(22)23/h1-9,13,18H,10-11H2/t13-,18-
InChIKey: CVKXTYKGXUQQPQ-KTXOBNNYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385[O-][N+](=O)c1ccccc1S[CH]2C(=O)C[CH](CC2=O)c3ccccc3
ACDLabs 12.01[O-][N+](=O)c3c(SC2C(=O)CC(c1ccccc1)CC2=O)cccc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)C2CC(=O)C(C(=O)C2)Sc3ccccc3[N+](=O)[O-]
CACTVS 3.385[O-][N+](=O)c1ccccc1S[C@H]2C(=O)C[C@@H](CC2=O)c3ccccc3
Name:trans-2-[(2-nitrophenyl)sulfanyl]-5-phenylcyclohexane-1,3-dione
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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