BioLiP

PDB

BioLiP

PDB CCD ID:

A1CQW

Number of entries in BioLiP:

Chemical formula:

C18 H19 N3 O4

InChI:

InChI=1S/C18H19N3O4/c1-3-15(22)11-19-17(23)8-7-13-5-4-6-14(10-13)20-18(24)16-9-12(2)25-21-16/h4-6,9-10,15,22H,3,11H2,1-2H3,(H,19,23)(H,20,24)/t15-/m0/s1

InChIKey:

DGIPRXQUEIVMND-HNNXBMFYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[C@H](O)CNC(=O)C#Cc1cccc(NC(=O)c2cc(C)on2)c1
OpenEye OEToolkits 3.1.0.0	CCC(CNC(=O)C#Cc1cccc(c1)NC(=O)c2cc(on2)C)O
OpenEye OEToolkits 3.1.0.0	CC[C@@H](CNC(=O)C#Cc1cccc(c1)NC(=O)c2cc(on2)C)O
CACTVS 3.385	CC[CH](O)CNC(=O)C#Cc1cccc(NC(=O)c2cc(C)on2)c1
ACDLabs 14.52	Cc1cc(no1)C(=O)Nc1cc(C#CC(=O)NCC(O)CC)ccc1

Name:

N-[3-(3-{[(2S)-2-hydroxybutyl]amino}-3-oxoprop-1-yn-1-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide

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).