BioLiP

PDB

BioLiP

PDB CCD ID:

N7V

Number of entries in BioLiP:

Chemical formula:

C15 H13 N3 O6 S

InChI:

InChI=1S/C15H13N3O6S/c1-9(10-2-4-11(5-3-10)18(20)21)17-13-8-12(25(16,22)23)6-7-14(13)24-15(17)19/h2-9H,1H3,(H2,16,22,23)/t9-/m0/s1

InChIKey:

VUWITMBBSGBZNQ-VIFPVBQESA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c12c(ccc(c1)S(=O)(=O)N)OC(N2C(c3ccc(cc3)[N+]([O-])=O)C)=O
OpenEye OEToolkits 2.0.7	CC(c1ccc(cc1)[N+](=O)[O-])N2c3cc(ccc3OC2=O)S(=O)(=O)N
CACTVS 3.385	C[CH](N1C(=O)Oc2ccc(cc12)[S](N)(=O)=O)c3ccc(cc3)[N+]([O-])=O
OpenEye OEToolkits 2.0.7	C[C@@H](c1ccc(cc1)[N+](=O)[O-])N2c3cc(ccc3OC2=O)S(=O)(=O)N
CACTVS 3.385	C[C@H](N1C(=O)Oc2ccc(cc12)[S](N)(=O)=O)c3ccc(cc3)[N+]([O-])=O

Name:

3-[(1S)-1-(4-nitrophenyl)ethyl]-2-oxo-2,3-dihydro-1,3-benzoxazole-5-sulfonamide

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).