BioLiP

PDB

BioLiP

PDB CCD ID:

A1JNV

Number of entries in BioLiP:

Chemical formula:

C12 H15 N3 O7 S

InChI:

InChI=1S/C12H15N3O7S/c1-8(14-23(20,21)22)11(7-16)13-12(17)6-9-2-4-10(5-3-9)15(18)19/h2-5,7-8,11,14H,6H2,1H3,(H,13,17)(H,20,21,22)/q+1/t8-,11+/m0/s1

InChIKey:

RBVFUHAZZVUETC-GZMMTYOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@H](N[S](O)(=O)=O)[C@H](NC(=O)Cc1ccc(cc1)[N+](=O)=O)C=O
OpenEye OEToolkits 2.0.7	CC(C(C=O)NC(=O)Cc1ccc(cc1)[N+](=O)=O)NS(=O)(=O)O
OpenEye OEToolkits 2.0.7	C[C@@H]([C@@H](C=O)NC(=O)Cc1ccc(cc1)[N+](=O)=O)NS(=O)(=O)O
CACTVS 3.385	C[CH](N[S](O)(=O)=O)[CH](NC(=O)Cc1ccc(cc1)[N+](=O)=O)C=O

Name:

[(2~{S},3~{S})-3-[2-(4-nitrophenyl)ethanoylamino]-4-oxidanylidene-butan-2-yl]sulfamic acid

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).