BioLiP

PDB

BioLiP

PDB CCD ID:

W18

Number of entries in BioLiP:

Chemical formula:

C11 H16 N2 O2

InChI:

InChI=1S/C11H16N2O2/c1-2-10(7-14)13-11(15)8-3-5-9(12)6-4-8/h3-6,10,14H,2,7,12H2,1H3,(H,13,15)/t10-/m1/s1

InChIKey:

GAMWLCYIWNUQSS-SNVBAGLBSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(NC(CC)CO)c1ccc(N)cc1
OpenEye OEToolkits 2.0.7	CCC(CO)NC(=O)c1ccc(cc1)N
CACTVS 3.385	CC[C@H](CO)NC(=O)c1ccc(N)cc1
OpenEye OEToolkits 2.0.7	CC[C@H](CO)NC(=O)c1ccc(cc1)N
CACTVS 3.385	CC[CH](CO)NC(=O)c1ccc(N)cc1

Name:

4-amino-N-[(2R)-1-hydroxybutan-2-yl]benzamide

ZINC:

ZINC000000301726

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).