BioLiP

PDB

BioLiP

PDB CCD ID:

A1IEF

Number of entries in BioLiP:

Chemical formula:

C19 H27 N7 O

InChI:

InChI=1S/C19H27N7O/c1-3-25(13-15-6-8-21-9-7-15)17-11-14(2)23-19(24-17)26-10-4-5-16(26)12-22-18(20)27/h6-9,11,16H,3-5,10,12-13H2,1-2H3,(H3,20,22,27)/t16-/m0/s1

InChIKey:

HHACEXLLNHJLFT-INIZCTEOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCN(Cc1ccncc1)c2cc(C)nc(n2)N3CCC[CH]3CNC(N)=O
OpenEye OEToolkits 2.0.7	CCN(Cc1ccncc1)c2cc(nc(n2)N3CCC[C@H]3CNC(=O)N)C
OpenEye OEToolkits 2.0.7	CCN(Cc1ccncc1)c2cc(nc(n2)N3CCCC3CNC(=O)N)C
CACTVS 3.385	CCN(Cc1ccncc1)c2cc(C)nc(n2)N3CCC[C@H]3CNC(N)=O

Name:

1-[[(2~{S})-1-[4-[ethyl(pyridin-4-ylmethyl)amino]-6-methyl-pyrimidin-2-yl]pyrrolidin-2-yl]methyl]urea

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).