BioLiP

PDB

BioLiP

PDB CCD ID:

KQ7

Number of entries in BioLiP:

Chemical formula:

C30 H37 N7 O3

InChI:

InChI=1S/C30H37N7O3/c1-21-5-7-24(34-29(38)22-9-11-32-28(18-22)37-14-16-40-17-15-37)19-26(21)35-30(39)23-6-8-27(33-20-23)31-12-10-25-4-3-13-36(25)2/h5-9,11,18-20,25H,3-4,10,12-17H2,1-2H3,(H,31,33)(H,34,38)(H,35,39)/t25-/m0/s1

InChIKey:

DVPVWRYIDHDOOO-VWLOTQADSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	Cc1ccc(cc1NC(=O)c2ccc(nc2)NCCC3CCCN3C)NC(=O)c4ccnc(c4)N5CCOCC5
OpenEye OEToolkits 1.7.0	Cc1ccc(cc1NC(=O)c2ccc(nc2)NCC[C@@H]3CCC[N@]3C)NC(=O)c4ccnc(c4)N5CCOCC5
CACTVS 3.352	CN1CCC[CH]1CCNc2ccc(cn2)C(=O)Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3C
CACTVS 3.352	CN1CCC[C@H]1CCNc2ccc(cn2)C(=O)Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3C

Name:

N-(2-methyl-5-{[(2-morpholin-4-ylpyridin-4-yl)carbonyl]amino}phenyl)-6-({2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}amino)py ridine-3-carboxamide;
N-[4-methyl-3-(6-{[2-(1-methylpyrrolidin-2-yl)ethyl]amino}pyridine-3-amido)phenyl]-2-(morpholin-4-yl)pyridine-4-carboxa mide

ZINC:

ZINC000014127956

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).