BioLiP

PDB

BioLiP

PDB CCD ID:

A1BAM

Number of entries in BioLiP:

Chemical formula:

C14 H20 N4 O

InChI:

InChI=1S/C14H20N4O/c1-10-7-15-12-11(10)13(18-9-17-12)16-8-14(19)5-3-2-4-6-14/h7,9,19H,2-6,8H2,1H3,(H2,15,16,17,18)

InChIKey:

YIQDBPSXNMIQJS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1c[nH]c2ncnc(NCC3(O)CCCCC3)c12
OpenEye OEToolkits 3.1.0.0	Cc1c[nH]c2c1c(ncn2)NCC3(CCCCC3)O
ACDLabs 14.52	OC1(CCCCC1)CNc1ncnc2[NH]cc(C)c21

Name:

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

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).