BioLiP

PDB

BioLiP

PDB CCD ID:

A1JNU

Number of entries in BioLiP:

Chemical formula:

C12 H16 N2 O5 S

InChI:

InChI=1S/C12H16N2O5S/c1-9(14-20(17,18)19)11(8-15)13-12(16)7-10-5-3-2-4-6-10/h2-6,8-9,11,14H,7H2,1H3,(H,13,16)(H,17,18,19)/t9-,11+/m0/s1

InChIKey:

MXOSDGDTFWBXRG-GXSJLCMTSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@H](N[S](O)(=O)=O)[C@H](NC(=O)Cc1ccccc1)C=O
OpenEye OEToolkits 2.0.7	CC(C(C=O)NC(=O)Cc1ccccc1)NS(=O)(=O)O
OpenEye OEToolkits 2.0.7	C[C@@H]([C@@H](C=O)NC(=O)Cc1ccccc1)NS(=O)(=O)O
CACTVS 3.385	C[CH](N[S](O)(=O)=O)[CH](NC(=O)Cc1ccccc1)C=O

Name:

[(2~{S},3~{S})-4-oxidanylidene-3-(2-phenylethanoylamino)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).