BioLiP

PDB

BioLiP

PDB CCD ID:

JVX

Number of entries in BioLiP:

Chemical formula:

C23 H30 Cl N3 O2

InChI:

InChI=1S/C23H30ClN3O2/c1-22(2,3)17-9-11-18(12-10-17)27(19(28)14-24)20(16-8-7-13-25-15-16)21(29)26-23(4,5)6/h7-13,15,20H,14H2,1-6H3,(H,26,29)/t20-/m1/s1

InChIKey:

RTMPWBZHQAQVCW-HXUWFJFHSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CC(C)(C)c1ccc(cc1)N(C(=O)CCl)C(c1cccnc1)C(=O)NC(C)(C)C
CACTVS 3.385	CC(C)(C)NC(=O)[C@H](N(C(=O)CCl)c1ccc(cc1)C(C)(C)C)c2cccnc2
OpenEye OEToolkits 2.0.7	CC(C)(C)c1ccc(cc1)N(C(c2cccnc2)C(=O)NC(C)(C)C)C(=O)CCl
OpenEye OEToolkits 2.0.7	CC(C)(C)c1ccc(cc1)N([C@H](c2cccnc2)C(=O)NC(C)(C)C)C(=O)CCl
CACTVS 3.385	CC(C)(C)NC(=O)[CH](N(C(=O)CCl)c1ccc(cc1)C(C)(C)C)c2cccnc2

Name:

N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)-2-chloroacetamide

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).