BioLiP

PDB

BioLiP

PDB CCD ID:

P5C

Number of entries in BioLiP:

Chemical formula:

C18 H24 N6 O

InChI:

InChI=1S/C18H24N6O/c1-11-5-4-6-12(9-11)22-17-13(16(20)25)10-21-18(24-17)23-15-8-3-2-7-14(15)19/h4-6,9-10,14-15H,2-3,7-8,19H2,1H3,(H2,20,25)(H2,21,22,23,24)/t14-,15+/m0/s1

InChIKey:

NZNTWOVDIXCHHS-LSDHHAIUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1cccc(c1)Nc2c(cnc(n2)N[C@@H]3CCCC[C@@H]3N)C(=O)N
OpenEye OEToolkits 1.5.0	Cc1cccc(c1)Nc2c(cnc(n2)NC3CCCCC3N)C(=O)N
CACTVS 3.341	Cc1cccc(Nc2nc(N[CH]3CCCC[CH]3N)ncc2C(N)=O)c1
CACTVS 3.341	Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)c1
ACDLabs 10.04	O=C(c1cnc(nc1Nc2cc(ccc2)C)NC3C(N)CCCC3)N

Name:

2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(3-methylphenyl)amino]pyrimidine-5-carboxamide

ChEMBL:

CHEMBL1235110

DrugBank:

DB08361

ZINC:

ZINC000003941369

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).