BioLiP

PDB

BioLiP

PDB CCD ID:

A1EMR

Number of entries in BioLiP:

Chemical formula:

C18 H15 F N6 O

InChI:

InChI=1S/C18H15FN6O/c1-20-15-4-12(19)3-13-14-2-11(8-23-17(14)25-16(13)15)18(26)24-7-10-5-21-9-22-6-10/h2-6,8-9,20H,7H2,1H3,(H,23,25)(H,24,26)

InChIKey:

UUTSYXMIEHJQPN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNc1cc(F)cc2c1[nH]c3ncc(cc23)C(=O)NCc4cncnc4
OpenEye OEToolkits 2.0.7	CNc1cc(cc2c1[nH]c3c2cc(cn3)C(=O)NCc4cncnc4)F

Name:

6-fluoranyl-8-(methylamino)-N-(pyrimidin-5-ylmethyl)-9H-pyrido[2,3-b]indole-3-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).