BioLiP

PDB

BioLiP

PDB CCD ID:

HXO

Number of entries in BioLiP:

Chemical formula:

C14 H20 N4 O6 S

InChI:

InChI=1S/C14H20N4O6S/c1-8(13(20)18-22)16-14(21)12(17-9(2)19)7-10-3-5-11(6-4-10)25(15,23)24/h3-6,8,12,22H,7H2,1-2H3,(H,16,21)(H,17,19)(H,18,20)(H2,15,23,24)/t8-,12+/m1/s1

InChIKey:

XXSSAAVFRHGJCH-PELKAZGASA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@@H](NC(=O)[C@H](Cc1ccc(cc1)[S](N)(=O)=O)NC(C)=O)C(=O)NO
CACTVS 3.385	C[CH](NC(=O)[CH](Cc1ccc(cc1)[S](N)(=O)=O)NC(C)=O)C(=O)NO
OpenEye OEToolkits 2.0.7	C[C@H](C(=O)NO)NC(=O)[C@H](Cc1ccc(cc1)S(=O)(=O)N)NC(=O)C
OpenEye OEToolkits 2.0.7	CC(C(=O)NO)NC(=O)C(Cc1ccc(cc1)S(=O)(=O)N)NC(=O)C

Name:

(2S)-2-acetamido-N-[(2R)-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]-3-(4-sulfamoylphenyl)propanamide

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).