BioLiP

PDB

BioLiP

PDB CCD ID:

IK3

Number of entries in BioLiP:

Chemical formula:

C14 H18 N2 O3

InChI:

InChI=1S/C14H18N2O3/c1-3-8-15-14(19)13(16-10(2)17)9-11-4-6-12(18)7-5-11/h3-7,13,18H,1,8-9H2,2H3,(H,15,19)(H,16,17)/t13-/m0/s1

InChIKey:

OVAVZWLRPFXTJT-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)N[CH](Cc1ccc(O)cc1)C(=O)NCC=C
OpenEye OEToolkits 2.0.7	CC(=O)NC(Cc1ccc(cc1)O)C(=O)NCC=C
OpenEye OEToolkits 2.0.7	CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)NCC=C
CACTVS 3.385	CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC=C

Name:

(2~{S})-2-acetamido-3-(4-hydroxyphenyl)-~{N}-prop-2-enyl-propanamide

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).