BioLiP

PDB

BioLiP

PDB CCD ID:

XYI

Number of entries in BioLiP:

Chemical formula:

C30 H38 N6 O2

InChI:

InChI=1S/C30H38N6O2/c1-20(2)36-19-27(17-32-36)25-13-23(12-24(14-25)26-16-31-35(7)18-26)22(4)33-30(37)29-15-28(9-8-21(29)3)38-11-10-34(5)6/h8-9,12-20,22H,10-11H2,1-7H3,(H,33,37)

InChIKey:

LTEWJTZEESPYMK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1C(=O)NC(C)c2cc(cc(c2)c3cnn(c3)C(C)C)c4cnn(c4)C)OCCN(C)C
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1C(=O)N[C@H](C)c2cc(cc(c2)c3cnn(c3)C(C)C)c4cnn(c4)C)OCCN(C)C
ACDLabs 12.01	CC(C)n1cc(cn1)c1cc(cc(c1)c1cn(C)nc1)C(C)NC(=O)c1cc(OCCN(C)C)ccc1C
CACTVS 3.385	CC(C)n1cc(cn1)c2cc(cc(c2)c3cnn(C)c3)[C@@H](C)NC(=O)c4cc(OCCN(C)C)ccc4C
CACTVS 3.385	CC(C)n1cc(cn1)c2cc(cc(c2)c3cnn(C)c3)[CH](C)NC(=O)c4cc(OCCN(C)C)ccc4C

Name:

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

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).