BioLiP

PDB

BioLiP

PDB CCD ID:

A1A91

Number of entries in BioLiP:

Chemical formula:

C17 H20 N4 O

InChI:

InChI=1S/C17H20N4O/c1-11-3-4-13(7-12(11)2)8-14(9-22)21-17-15-5-6-18-16(15)19-10-20-17/h3-7,10,14,22H,8-9H2,1-2H3,(H2,18,19,20,21)/t14-/m1/s1

InChIKey:

UNNCCYZUZPXKGK-CQSZACIVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc(C[CH](CO)Nc2ncnc3[nH]ccc23)cc1C
CACTVS 3.385	Cc1ccc(C[C@H](CO)Nc2ncnc3[nH]ccc23)cc1C
ACDLabs 14.52	Cc1ccc(cc1C)CC(CO)Nc1ncnc2[NH]ccc21
OpenEye OEToolkits 3.1.0.0	Cc1ccc(cc1C)CC(CO)Nc2c3cc[nH]c3ncn2
OpenEye OEToolkits 3.1.0.0	Cc1ccc(cc1C)C[C@H](CO)Nc2c3cc[nH]c3ncn2

Name:

(2R)-3-(3,4-dimethylphenyl)-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).