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BioLiP

PDB CCD ID: QYD
Number of entries in BioLiP: 1
Chemical formula: C17 H17 N3 O3 S
InChI: InChI=1S/C17H17N3O3S/c21-17(18-14-6-8-15(9-7-14)20(22)23)19-10-11-24-16(12-19)13-4-2-1-3-5-13/h1-9,16H,10-12H2,(H,18,21)/t16-/m1/s1
InChIKey: PNYRURHCCDDZLP-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385[O-][N+](=O)c1ccc(NC(=O)N2CCS[CH](C2)c3ccccc3)cc1
CACTVS 3.385[O-][N+](=O)c1ccc(NC(=O)N2CCS[C@H](C2)c3ccccc3)cc1
OpenEye OEToolkits 1.7.6c1ccc(cc1)C2CN(CCS2)C(=O)Nc3ccc(cc3)[N+](=O)[O-]
OpenEye OEToolkits 1.7.6c1ccc(cc1)[C@H]2CN(CCS2)C(=O)Nc3ccc(cc3)[N+](=O)[O-]
Name:N-(4-NITROPHENYL)-2-PHENYL-THIOMORPHOLINE-4-CARBOXAMIDE
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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