BioLiP

PDB

BioLiP

PDB CCD ID:

A1BAU

Number of entries in BioLiP:

Chemical formula:

C14 H20 N4 O2

InChI:

InChI=1S/C14H20N4O2/c1-9-6-15-12-11(9)13(18-8-17-12)16-7-14(20)4-2-10(19)3-5-14/h6,8,10,19-20H,2-5,7H2,1H3,(H2,15,16,17,18)/t10-,14-

InChIKey:

OZPQYZBLIXNPLN-YPFXGUDJSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1c[nH]c2ncnc(NC[C@@]3(O)CC[C@@H](O)CC3)c12
OpenEye OEToolkits 3.1.0.0	Cc1c[nH]c2c1c(ncn2)NCC3(CCC(CC3)O)O
CACTVS 3.385	Cc1c[nH]c2ncnc(NC[C]3(O)CC[CH](O)CC3)c12
ACDLabs 14.52	OC1CCC(O)(CC1)CNc1ncnc2[NH]cc(C)c21

Name:

(1r,4r)-1-{[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexane-1,4-diol

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).