BioLiP

PDB

BioLiP

PDB CCD ID:

QXS

Number of entries in BioLiP:

Chemical formula:

C12 H16 N4 O

InChI:

InChI=1S/C12H16N4O/c17-10-4-2-1-3-9(10)16-12-8-5-6-13-11(8)14-7-15-12/h5-7,9-10,17H,1-4H2,(H2,13,14,15,16)/t9-,10+/m1/s1

InChIKey:

FIVRTGMLMASIKD-ZJUUUORDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[C@H]1CCCC[C@H]1Nc2ncnc3[nH]ccc23
OpenEye OEToolkits 2.0.7	c1c[nH]c2c1c(ncn2)NC3CCCCC3O
OpenEye OEToolkits 2.0.7	c1c[nH]c2c1c(ncn2)N[C@@H]3CCCC[C@@H]3O
CACTVS 3.385	O[CH]1CCCC[CH]1Nc2ncnc3[nH]ccc23
ACDLabs 12.01	OC1CCCCC1Nc1ncnc2[NH]ccc21

Name:

(1S,2R)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]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).