BioLiP

PDB

BioLiP

PDB CCD ID:

K49

Number of entries in BioLiP:

Chemical formula:

C23 H25 N7 O3

InChI:

InChI=1S/C23H25N7O3/c1-23(2,33)12-27-21(31)16-7-8-24-11-19(16)30-22(32)20-18(28-15-9-25-13-26-10-15)6-5-17(29-20)14-3-4-14/h5-11,13-14,28,33H,3-4,12H2,1-2H3,(H,27,31)(H,30,32)

InChIKey:

OPRLZCJBXDOIMR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(CNC(=O)c1ccncc1NC(=O)c2c(ccc(n2)C3CC3)Nc4cncnc4)O
CACTVS 3.385	CC(C)(O)CNC(=O)c1ccncc1NC(=O)c2nc(ccc2Nc3cncnc3)C4CC4
ACDLabs 12.01	O=C(Nc1cnccc1C(=O)NCC(C)(C)O)c1nc(ccc1Nc1cncnc1)C1CC1

Name:

6-cyclopropyl-N-{4-[(2-hydroxy-2-methylpropyl)carbamoyl]pyridin-3-yl}-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide

ChEMBL:

CHEMBL3685495

ZINC:

ZINC000169701708

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).