BioLiP

PDB

BioLiP

PDB CCD ID:

74V

Number of entries in BioLiP:

Chemical formula:

C18 H25 N5 O2

InChI:

InChI=1S/C18H25N5O2/c1-3-23(14-6-4-8-19-10-14)18(24)16-12-20-13(2)22-17(16)21-11-15-7-5-9-25-15/h5,7,9,12,14,19H,3-4,6,8,10-11H2,1-2H3,(H,20,21,22)/t14-/m0/s1

InChIKey:

GCBMAJYEAKERQU-AWEZNQCLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	CCN([C@H]1CCCNC1)C(=O)c2cnc(nc2NCc3ccco3)C
CACTVS 3.385	CCN([C@H]1CCCNC1)C(=O)c2cnc(C)nc2NCc3occc3
CACTVS 3.385	CCN([CH]1CCCNC1)C(=O)c2cnc(C)nc2NCc3occc3
ACDLabs 12.01	N(CC)(C(c1cnc(nc1NCc2ccco2)C)=O)C3CNCCC3
OpenEye OEToolkits 2.0.5	CCN(C1CCCNC1)C(=O)c2cnc(nc2NCc3ccco3)C

Name:

N-ethyl-4-{[(furan-2-yl)methyl]amino}-2-methyl-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide

ZINC:

ZINC000584905006

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).