BioLiP

PDB

BioLiP

PDB CCD ID:

M92

Number of entries in BioLiP:

Chemical formula:

C21 H31 N7 O

InChI:

InChI=1S/C21H31N7O/c1-12(2)17-8-15(9-18(26-17)13(3)4)25-20-16(19(23)29)10-24-21(27-20)28-7-5-6-14(22)11-28/h8-10,12-14H,5-7,11,22H2,1-4H3,(H2,23,29)(H,24,25,26,27)/t14-/m0/s1

InChIKey:

BWBUPDTUXQDHSX-AWEZNQCLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)c1cc(cc(n1)C(C)C)Nc2c(cnc(n2)N3CCC[C@@H](C3)N)C(=O)N
OpenEye OEToolkits 2.0.7	CC(C)c1cc(cc(n1)C(C)C)Nc2c(cnc(n2)N3CCCC(C3)N)C(=O)N
CACTVS 3.385	CC(C)c1cc(Nc2nc(ncc2C(N)=O)N3CCC[CH](N)C3)cc(n1)C(C)C
CACTVS 3.385	CC(C)c1cc(Nc2nc(ncc2C(N)=O)N3CCC[C@H](N)C3)cc(n1)C(C)C

Name:

2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[2,6-di(propan-2-yl)pyridin-4-yl]amino]pyrimidine-5-carboxamide

ChEMBL:

CHEMBL4635883

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).