BioLiP

PDB

BioLiP

PDB CCD ID:

A1BBT

Number of entries in BioLiP:

Chemical formula:

C12 H14 N4 O

InChI:

InChI=1S/C12H14N4O/c17-7-9-3-1-2-6-16(9)12-10-4-5-13-11(10)14-8-15-12/h1,3-5,8-9,17H,2,6-7H2,(H,13,14,15)/t9-/m0/s1

InChIKey:

CNRYQVWOBWHMPI-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC[C@@H]1C=CCCN1c2ncnc3[nH]ccc23
CACTVS 3.385	OC[CH]1C=CCCN1c2ncnc3[nH]ccc23
ACDLabs 14.52	OCC1C=CCCN1c1ncnc2[NH]ccc12
OpenEye OEToolkits 3.1.0.0	c1c[nH]c2c1c(ncn2)N3CCC=CC3CO
OpenEye OEToolkits 3.1.0.0	c1c[nH]c2c1c(ncn2)N3CCC=C[C@H]3CO

Name:

[(2S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,5,6-tetrahydropyridin-2-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).