BioLiP

PDB

BioLiP

PDB CCD ID:

A1A96

Number of entries in BioLiP:

Chemical formula:

C15 H22 N4 O

InChI:

InChI=1S/C15H22N4O/c20-9-12(8-11-4-2-1-3-5-11)19-15-13-6-7-16-14(13)17-10-18-15/h6-7,10-12,20H,1-5,8-9H2,(H2,16,17,18,19)/t12-/m1/s1

InChIKey:

KYAYVUXAWNTPBH-GFCCVEGCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC[C@@H](CC1CCCCC1)Nc2ncnc3[nH]ccc23
OpenEye OEToolkits 3.1.0.0	c1c[nH]c2c1c(ncn2)N[C@H](CC3CCCCC3)CO
ACDLabs 14.52	OCC(CC1CCCCC1)Nc1ncnc2[NH]ccc21
CACTVS 3.385	OC[CH](CC1CCCCC1)Nc2ncnc3[nH]ccc23
OpenEye OEToolkits 3.1.0.0	c1c[nH]c2c1c(ncn2)NC(CC3CCCCC3)CO

Name:

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