BioLiP

PDB

BioLiP

PDB CCD ID:

3EX

Number of entries in BioLiP:

Chemical formula:

C19 H18 F N3 O4

InChI:

InChI=1S/C19H18FN3O4/c20-14-9-12(11-1-2-11)3-4-15(14)22-17-13-10-21-6-5-16(13)27-18(17)19(25)23-26-8-7-24/h3-6,9-11,22,24H,1-2,7-8H2,(H,23,25)

InChIKey:

QSUMKWLIKRKVBF-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Fc1cc(ccc1Nc2c3c(oc2C(=O)NOCCO)ccnc3)C4CC4
CACTVS 3.385	OCCONC(=O)c1oc2ccncc2c1Nc3ccc(cc3F)C4CC4
OpenEye OEToolkits 1.9.2	c1cc(c(cc1C2CC2)F)Nc3c4cnccc4oc3C(=O)NOCCO

Name:

3-[(4-cyclopropyl-2-fluorophenyl)amino]-N-(2-hydroxyethoxy)furo[3,2-c]pyridine-2-carboxamide

ZINC:

ZINC000098208434

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).