BioLiP

PDB

BioLiP

PDB CCD ID:

4SY

Number of entries in BioLiP:

Chemical formula:

C17 H22 N4 O4

InChI:

InChI=1S/C17H22N4O4/c1-17(2,3)25-16(23)19-14(15(22)20-24)12-7-5-11(6-8-12)13-9-18-21(4)10-13/h5-10,14,24H,1-4H3,(H,19,23)(H,20,22)/t14-/m0/s1

InChIKey:

SASAIIBKYJIJKV-AWEZNQCLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CC(C)(C)OC(=O)N[C@@H](c1ccc(cc1)c2cnn(c2)C)C(=O)NO
ACDLabs 12.01	c1(ccc(cc1)c2cnn(c2)C)C(NC(OC(C)(C)C)=O)C(=O)NO
CACTVS 3.385	Cn1cc(cn1)c2ccc(cc2)[CH](NC(=O)OC(C)(C)C)C(=O)NO
CACTVS 3.385	Cn1cc(cn1)c2ccc(cc2)[C@H](NC(=O)OC(C)(C)C)C(=O)NO
OpenEye OEToolkits 1.9.2	CC(C)(C)OC(=O)NC(c1ccc(cc1)c2cnn(c2)C)C(=O)NO

Name:

tert-butyl {(1S)-2-(hydroxyamino)-1-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]-2-oxoethyl}carbamate

ZINC:

ZINC000584905026

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).