BioLiP

PDB

BioLiP

PDB CCD ID:

A1A81

Number of entries in BioLiP:

Chemical formula:

C13 H18 N4 O

InChI:

InChI=1S/C13H18N4O/c18-7-10(6-9-2-1-3-9)17-13-11-4-5-14-12(11)15-8-16-13/h4-5,8-10,18H,1-3,6-7H2,(H2,14,15,16,17)/t10-/m0/s1

InChIKey:

ZCWWPABXDZEEKQ-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1c[nH]c2c1c(ncn2)NC(CC3CCC3)CO
ACDLabs 14.52	OCC(CC1CCC1)Nc1ncnc2[NH]ccc21
OpenEye OEToolkits 3.1.0.0	c1c[nH]c2c1c(ncn2)N[C@@H](CC3CCC3)CO
CACTVS 3.385	OC[CH](CC1CCC1)Nc2ncnc3[nH]ccc23
CACTVS 3.385	OC[C@H](CC1CCC1)Nc2ncnc3[nH]ccc23

Name:

(2S)-3-cyclobutyl-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).