BioLiP

PDB

BioLiP

PDB CCD ID:

A1BAX

Number of entries in BioLiP:

Chemical formula:

C15 H22 N4 O

InChI:

InChI=1S/C15H22N4O/c1-10-3-5-15(20,6-4-10)8-17-14-12-11(2)7-16-13(12)18-9-19-14/h7,9-10,20H,3-6,8H2,1-2H3,(H2,16,17,18,19)/t10-,15-

InChIKey:

PUVFJDBMDJVQKV-LGZQZNNBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cc1c[nH]c2c1c(ncn2)NCC3(CCC(CC3)C)O
ACDLabs 14.52	CC1CCC(O)(CC1)CNc1ncnc2[NH]cc(C)c21
CACTVS 3.385	C[CH]1CC[C](O)(CC1)CNc2ncnc3[nH]cc(C)c23
CACTVS 3.385	C[C@@H]1CC[C@@](O)(CC1)CNc2ncnc3[nH]cc(C)c23

Name:

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