BioLiP

PDB

BioLiP

PDB CCD ID:

A1BJ6

Number of entries in BioLiP:

Chemical formula:

C15 H22 N4 O

InChI:

InChI=1S/C15H22N4O/c1-11(2)15(9-20)5-3-7-19(8-15)14-12-4-6-16-13(12)17-10-18-14/h4,6,10-11,20H,3,5,7-9H2,1-2H3,(H,16,17,18)/t15-/m1/s1

InChIKey:

BFQSYHGYWCIKID-OAHLLOKOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)[C]1(CO)CCCN(C1)c2ncnc3[nH]ccc23
OpenEye OEToolkits 3.1.0.0	CC(C)C1(CCCN(C1)c2c3cc[nH]c3ncn2)CO
OpenEye OEToolkits 3.1.0.0	CC(C)[C@@]1(CCCN(C1)c2c3cc[nH]c3ncn2)CO
CACTVS 3.385	CC(C)[C@]1(CO)CCCN(C1)c2ncnc3[nH]ccc23
ACDLabs 14.52	CC(C)C1(CCCN(C1)c1ncnc2[NH]ccc12)CO

Name:

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

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).