BioLiP

PDB

BioLiP

PDB CCD ID:

6QY

Number of entries in BioLiP:

Chemical formula:

C19 H29 N5 O

InChI:

InChI=1S/C19H29N5O/c1-24(2)15-5-3-14(4-6-15)23-19-17-16(13-7-9-25-10-8-13)11-20-18(17)21-12-22-19/h11-15H,3-10H2,1-2H3,(H2,20,21,22,23)/t14-,15-

InChIKey:

JPINYIWLTLYJCV-SHTZXODSSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)[CH]1CC[CH](CC1)Nc2ncnc3[nH]cc(C4CCOCC4)c23
CACTVS 3.385	CN(C)[C@H]1CC[C@@H](CC1)Nc2ncnc3[nH]cc(C4CCOCC4)c23
OpenEye OEToolkits 2.0.5	CN(C)C1CCC(CC1)Nc2c3c(c[nH]c3ncn2)C4CCOCC4

Name:

~{N}4,~{N}4-dimethyl-~{N}1-[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine

ChEMBL:

CHEMBL4089379

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).