BioLiP

PDB

BioLiP

PDB CCD ID:

4SA

Number of entries in BioLiP:

Chemical formula:

C19 H22 N2 O4

InChI:

InChI=1S/C19H22N2O4/c1-19(2,3)25-18(23)20-16(17(22)21-24)15-11-9-14(10-12-15)13-7-5-4-6-8-13/h4-12,16,24H,1-3H3,(H,20,23)(H,21,22)/t16-/m0/s1

InChIKey:

BENZKHKGKDQWFM-INIZCTEOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CC(C)(C)OC(=O)N[C@@H](c1ccc(cc1)c2ccccc2)C(=O)NO
CACTVS 3.385	CC(C)(C)OC(=O)N[C@H](C(=O)NO)c1ccc(cc1)c2ccccc2
ACDLabs 12.01	c2ccc(c1ccc(C(NC(OC(C)(C)C)=O)C(NO)=O)cc1)cc2
OpenEye OEToolkits 1.9.2	CC(C)(C)OC(=O)NC(c1ccc(cc1)c2ccccc2)C(=O)NO
CACTVS 3.385	CC(C)(C)OC(=O)N[CH](C(=O)NO)c1ccc(cc1)c2ccccc2

Name:

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

ZINC:

ZINC000584904859

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).