BioLiP

PDB

BioLiP

PDB CCD ID:

R5X

Number of entries in BioLiP:

Chemical formula:

C18 H17 N5 O3

InChI:

InChI=1S/C18H17N5O3/c19-14-4-1-3-13(11-14)17(24)21-16(18(25)22-26)12-5-7-15(8-6-12)23-10-2-9-20-23/h1-11,16,26H,19H2,(H,21,24)(H,22,25)/t16-/m1/s1

InChIKey:

MDRSEUSHAKMGJK-MRXNPFEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)N)C(=O)NC(c2ccc(cc2)n3cccn3)C(=O)NO
CACTVS 3.385	Nc1cccc(c1)C(=O)N[C@@H](C(=O)NO)c2ccc(cc2)n3cccn3
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)N)C(=O)N[C@H](c2ccc(cc2)n3cccn3)C(=O)NO
CACTVS 3.385	Nc1cccc(c1)C(=O)N[CH](C(=O)NO)c2ccc(cc2)n3cccn3
ACDLabs 12.01	O=C(NO)C(c1ccc(cc1)n2nccc2)NC(=O)c3cccc(N)c3

Name:

3-amino-N-{(1R)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}benzamide

ZINC:

ZINC000223256198

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).