BioLiP

PDB

BioLiP

PDB CCD ID:

VEJ

Number of entries in BioLiP:

Chemical formula:

C24 H33 N3 O3

InChI:

InChI=1S/C24H33N3O3/c1-6-21(28)27(20-12-10-19(11-13-20)24(2,3)4)22(18-9-7-14-25-17-18)23(29)26-15-8-16-30-5/h7,9-14,17,22H,6,8,15-16H2,1-5H3,(H,26,29)/t22-/m1/s1

InChIKey:

BWBBQIUIWNQPIO-JOCHJYFZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(=O)N(c1ccc(cc1)C(C)(C)C)[C@H](c2cccnc2)C(=O)NCCCOC
CACTVS 3.385	CCC(=O)N([CH](C(=O)NCCCOC)c1cccnc1)c2ccc(cc2)C(C)(C)C
OpenEye OEToolkits 2.0.7	CCC(=O)N(c1ccc(cc1)C(C)(C)C)C(c2cccnc2)C(=O)NCCCOC
CACTVS 3.385	CCC(=O)N([C@@H](C(=O)NCCCOC)c1cccnc1)c2ccc(cc2)C(C)(C)C
ACDLabs 12.01	N(CCCOC)C(=O)C(N(c1ccc(cc1)C(C)(C)C)C(CC)=O)c2cnccc2

Name:

N-(4-tert-butylphenyl)-N-[(1R)-2-[(3-methoxypropyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]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).