BioLiP

PDB

BioLiP

PDB CCD ID:

A1JNR

Number of entries in BioLiP:

Chemical formula:

C13 H18 N2 O6 S

InChI:

InChI=1S/C13H18N2O6S/c1-9(15-22(18,19)20)11(8-16)14-13(17)12(21-2)10-6-4-3-5-7-10/h3-9,11-12,15H,1-2H3,(H,14,17)(H,18,19,20)/t9-,11+,12+/m0/s1

InChIKey:

WRDCCGAGZXRUEI-MVWJERBFSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CO[CH](C(=O)N[CH](C=O)[CH](C)N[S](O)(=O)=O)c1ccccc1
OpenEye OEToolkits 2.0.7	C[C@@H]([C@@H](C=O)NC(=O)[C@@H](c1ccccc1)OC)NS(=O)(=O)O
CACTVS 3.385	CO[C@@H](C(=O)N[C@H](C=O)[C@H](C)N[S](O)(=O)=O)c1ccccc1
OpenEye OEToolkits 2.0.7	CC(C(C=O)NC(=O)C(c1ccccc1)OC)NS(=O)(=O)O

Name:

[(2~{S},3~{S})-3-[[(2~{R})-2-methoxy-2-phenyl-ethanoyl]amino]-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).