BioLiP

PDB

BioLiP

PDB CCD ID:

A1A80

Number of entries in BioLiP:

Chemical formula:

C15 H15 F N4 O

InChI:

InChI=1S/C15H15FN4O/c16-11-3-1-10(2-4-11)7-12(8-21)20-15-13-5-6-17-14(13)18-9-19-15/h1-6,9,12,21H,7-8H2,(H2,17,18,19,20)/t12-/m0/s1

InChIKey:

NONWZFNTVFFCMW-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC[CH](Cc1ccc(F)cc1)Nc2ncnc3[nH]ccc23
CACTVS 3.385	OC[C@H](Cc1ccc(F)cc1)Nc2ncnc3[nH]ccc23
OpenEye OEToolkits 3.1.0.0	c1cc(ccc1C[C@@H](CO)Nc2c3cc[nH]c3ncn2)F
OpenEye OEToolkits 3.1.0.0	c1cc(ccc1CC(CO)Nc2c3cc[nH]c3ncn2)F
ACDLabs 14.52	Fc1ccc(cc1)CC(CO)Nc1ncnc2[NH]ccc21

Name:

(2S)-3-(4-fluorophenyl)-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).