BioLiP

PDB

BioLiP

PDB CCD ID:

4S9

Number of entries in BioLiP:

Chemical formula:

C13 H17 Br N2 O4

InChI:

InChI=1S/C13H17BrN2O4/c1-13(2,3)20-12(18)15-10(11(17)16-19)8-4-6-9(14)7-5-8/h4-7,10,19H,1-3H3,(H,15,18)(H,16,17)/t10-/m0/s1

InChIKey:

PTGPKEUQHUZVQH-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(C)OC(=O)N[CH](C(=O)NO)c1ccc(Br)cc1
OpenEye OEToolkits 1.9.2	CC(C)(C)OC(=O)N[C@@H](c1ccc(cc1)Br)C(=O)NO
OpenEye OEToolkits 1.9.2	CC(C)(C)OC(=O)NC(c1ccc(cc1)Br)C(=O)NO
ACDLabs 12.01	c1(ccc(cc1)Br)C(C(NO)=O)NC(OC(C)(C)C)=O
CACTVS 3.385	CC(C)(C)OC(=O)N[C@H](C(=O)NO)c1ccc(Br)cc1

Name:

tert-butyl [(1S)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]carbamate

ZINC:

ZINC000213867744

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).