BioLiP

PDB

BioLiP

PDB CCD ID:

QYD

Number of entries in BioLiP:

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:

Software	SMILES
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 1.7.6	c1ccc(cc1)C2CN(CCS2)C(=O)Nc3ccc(cc3)[N+](=O)[O-]
OpenEye OEToolkits 1.7.6	c1ccc(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, Lydia 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).