BioLiP

PDB

BioLiP

PDB CCD ID:

A4G

Number of entries in BioLiP:

Chemical formula:

C13 H18 N4 O

InChI:

InChI=1S/C13H18N4O/c1-9-5-14-12-11(9)13(16-8-15-12)17-4-2-3-10(6-17)7-18/h5,8,10,18H,2-4,6-7H2,1H3,(H,14,15,16)/t10-/m1/s1

InChIKey:

YDGQZYCXWPQCTM-SNVBAGLBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1c[nH]c2ncnc(N3CCC[C@@H](CO)C3)c12
ACDLabs 12.01	n2c1ncc(C)c1c(nc2)N3CCCC(CO)C3
OpenEye OEToolkits 2.0.6	Cc1c[nH]c2c1c(ncn2)N3CCCC(C3)CO
OpenEye OEToolkits 2.0.6	Cc1c[nH]c2c1c(ncn2)N3CCC[C@H](C3)CO
CACTVS 3.385	Cc1c[nH]c2ncnc(N3CCC[CH](CO)C3)c12

Name:

[(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol

ChEMBL:

CHEMBL4086173

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).