BioLiP

PDB

BioLiP

PDB CCD ID:

A1CTH

Number of entries in BioLiP:

Chemical formula:

C17 H21 N3 O3

InChI:

InChI=1S/C17H21N3O3/c1-17(2,3)10-14(21)19-15(16(22)20-23)12-7-6-11-5-4-8-18-13(11)9-12/h4-9,15,23H,10H2,1-3H3,(H,19,21)(H,20,22)/t15-/m1/s1

InChIKey:

SILKEJUPGUNUGQ-OAHLLOKOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CC(C)(C)CC(=O)NC(c1ccc2cccnc2c1)C(=O)NO
OpenEye OEToolkits 3.1.0.0	CC(C)(C)CC(=O)N[C@H](c1ccc2cccnc2c1)C(=O)NO
CACTVS 3.385	CC(C)(C)CC(=O)N[CH](C(=O)NO)c1ccc2cccnc2c1
ACDLabs 14.52	CC(C)(C)CC(=O)NC(c1cc2ncccc2cc1)C(=O)NO
CACTVS 3.385	CC(C)(C)CC(=O)N[C@@H](C(=O)NO)c1ccc2cccnc2c1

Name:

N-[(1R)-2-(hydroxyamino)-2-oxo-1-(quinolin-7-yl)ethyl]-3,3-dimethylbutanamide

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).