BioLiP

PDB

BioLiP

PDB CCD ID:

A1BBJ

Number of entries in BioLiP:

Chemical formula:

C14 H20 N4 O

InChI:

InChI=1S/C14H20N4O/c1-10-2-5-14(19,6-3-10)8-16-13-11-4-7-15-12(11)17-9-18-13/h4,7,9-10,19H,2-3,5-6,8H2,1H3,(H2,15,16,17,18)/t10-,14-

InChIKey:

JKHHPUMKDNSMRX-YPFXGUDJSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	CC1CCC(O)(CC1)CNc1ncnc2[NH]ccc21
OpenEye OEToolkits 3.1.0.0	CC1CCC(CC1)(CNc2c3cc[nH]c3ncn2)O
CACTVS 3.385	C[CH]1CC[C](O)(CC1)CNc2ncnc3[nH]ccc23
CACTVS 3.385	C[C@H]1CC[C@](O)(CC1)CNc2ncnc3[nH]ccc23

Name:

(1r,4r)-4-methyl-1-{[(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).