BioLiP

PDB

BioLiP

PDB CCD ID:

A1A85

Number of entries in BioLiP:

Chemical formula:

C11 H14 N4 O

InChI:

InChI=1S/C11H14N4O/c16-8-2-1-5-15(6-8)11-9-3-4-12-10(9)13-7-14-11/h3-4,7-8,16H,1-2,5-6H2,(H,12,13,14)/t8-/m0/s1

InChIKey:

UJTWZEIHVBHEQZ-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1c[nH]c2c1c(ncn2)N3CCCC(C3)O
OpenEye OEToolkits 3.1.0.0	c1c[nH]c2c1c(ncn2)N3CCC[C@@H](C3)O
CACTVS 3.385	O[C@H]1CCCN(C1)c2ncnc3[nH]ccc23
ACDLabs 14.52	OC1CCCN(C1)c1ncnc2[NH]ccc12
CACTVS 3.385	O[CH]1CCCN(C1)c2ncnc3[nH]ccc23

Name:

(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-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).