BioLiP

PDB

BioLiP

PDB CCD ID:

A1BAD

Number of entries in BioLiP:

Chemical formula:

C14 H15 N5 O

InChI:

InChI=1S/C14H15N5O/c20-8-11(7-10-3-1-2-5-15-10)19-14-12-4-6-16-13(12)17-9-18-14/h1-6,9,11,20H,7-8H2,(H2,16,17,18,19)/t11-/m1/s1

InChIKey:

VBGFGRGDBDIDSQ-LLVKDONJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1ccnc(c1)CC(CO)Nc2c3cc[nH]c3ncn2
CACTVS 3.385	OC[CH](Cc1ccccn1)Nc2ncnc3[nH]ccc23
CACTVS 3.385	OC[C@@H](Cc1ccccn1)Nc2ncnc3[nH]ccc23
ACDLabs 14.52	OCC(Cc1ccccn1)Nc1ncnc2[NH]ccc21
OpenEye OEToolkits 3.1.0.0	c1ccnc(c1)C[C@H](CO)Nc2c3cc[nH]c3ncn2

Name:

(2R)-3-(pyridin-2-yl)-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).