BioLiP

PDB

BioLiP

PDB CCD ID:

A1BJ9

Number of entries in BioLiP:

Chemical formula:

C14 H12 F N5 O2

InChI:

InChI=1S/C14H12FN5O2/c15-10-2-1-8(21)3-7(10)4-17-13-11-9(12(16)22)5-18-14(11)20-6-19-13/h1-3,5-6,21H,4H2,(H2,16,22)(H2,17,18,19,20)

InChIKey:

NRACIMLGUBCGPE-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	Oc1cc(CNc2ncnc3[NH]cc(c32)C(N)=O)c(F)cc1
CACTVS 3.385	NC(=O)c1c[nH]c2ncnc(NCc3cc(O)ccc3F)c12
OpenEye OEToolkits 3.1.0.0	c1cc(c(cc1O)CNc2c3c(c[nH]c3ncn2)C(=O)N)F

Name:

4-{[(2-fluoro-5-hydroxyphenyl)methyl]amino}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

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).