BioLiP

PDB

BioLiP

PDB CCD ID:

R5V

Number of entries in BioLiP:

Chemical formula:

C16 H20 N4 O3

InChI:

InChI=1S/C16H20N4O3/c1-16(2,3)15(22)18-13(14(21)19-23)11-5-7-12(8-6-11)20-10-4-9-17-20/h4-10,13,23H,1-3H3,(H,18,22)(H,19,21)/t13-/m1/s1

InChIKey:

CUWFEJVIZZQNCM-CYBMUJFWSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(NO)C(c1ccc(cc1)n2nccc2)NC(=O)C(C)(C)C
OpenEye OEToolkits 1.7.6	CC(C)(C)C(=O)NC(c1ccc(cc1)n2cccn2)C(=O)NO
OpenEye OEToolkits 1.7.6	CC(C)(C)C(=O)N[C@H](c1ccc(cc1)n2cccn2)C(=O)NO
CACTVS 3.385	CC(C)(C)C(=O)N[CH](C(=O)NO)c1ccc(cc1)n2cccn2
CACTVS 3.385	CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(cc1)n2cccn2

Name:

N-{(1R)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}-2,2-dimethylpropanamide

ZINC:

ZINC000223256123

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).