BioLiP

PDB

BioLiP

PDB CCD ID:

XB5

Number of entries in BioLiP:

Chemical formula:

C29 H36 N6 O2

InChI:

InChI=1S/C29H36N6O2/c1-7-35-11-10-28(32-35)24-15-22(14-23(16-24)25-18-30-34(6)19-25)21(3)31-29(36)27-17-26(9-8-20(27)2)37-13-12-33(4)5/h8-11,14-19,21H,7,12-13H2,1-6H3,(H,31,36)

InChIKey:

ZOMNORZQANASQP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCn1ccc(n1)c2cc(cc(c2)C(C)NC(=O)c3cc(ccc3C)OCCN(C)C)c4cnn(c4)C
ACDLabs 12.01	CCn1ccc(n1)c1cc(cc(c1)c1cn(C)nc1)C(C)NC(=O)c1cc(OCCN(C)C)ccc1C
OpenEye OEToolkits 2.0.7	CCn1ccc(n1)c2cc(cc(c2)[C@@H](C)NC(=O)c3cc(ccc3C)OCCN(C)C)c4cnn(c4)C
CACTVS 3.385	CCn1ccc(n1)c2cc(cc(c2)c3cnn(C)c3)[CH](C)NC(=O)c4cc(OCCN(C)C)ccc4C
CACTVS 3.385	CCn1ccc(n1)c2cc(cc(c2)c3cnn(C)c3)[C@@H](C)NC(=O)c4cc(OCCN(C)C)ccc4C

Name:

5-[2-(dimethylamino)ethoxy]-N-{(1R)-1-[(3M,5P)-3-(1-ethyl-1H-pyrazol-3-yl)-5-(1-methyl-1H-pyrazol-4-yl)phenyl]ethyl}-2-methylbenzamide

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).