BioLiP

PDB

BioLiP

PDB CCD ID:

VEM

Number of entries in BioLiP:

Chemical formula:

C23 H31 N3 O3

InChI:

InChI=1S/C23H31N3O3/c1-6-20(27)26(19-11-9-18(10-12-19)23(2,3)4)21(17-8-7-13-24-16-17)22(28)25-14-15-29-5/h7-13,16,21H,6,14-15H2,1-5H3,(H,25,28)/t21-/m1/s1

InChIKey:

VGALAKWGAVFSCK-OAQYLSRUSA-N

SMILES:

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

Name:

N-(4-tert-butylphenyl)-N-[(1R)-2-[(2-methoxyethyl)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).