BioLiP

PDB

BioLiP

PDB CCD ID:

573

Number of entries in BioLiP:

Chemical formula:

C17 H14 F2 I N3 O4

InChI:

InChI=1S/C17H14F2IN3O4/c1-8(24)7-26-23-17(25)16-14(10-5-21-6-12(19)15(10)27-16)22-13-3-2-9(20)4-11(13)18/h2-6,8,22,24H,7H2,1H3,(H,23,25)/t8-/m0/s1

InChIKey:

ZEZHPEIEEFTILY-QMMMGPOBSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Ic1ccc(c(F)c1)Nc2c3c(oc2C(=O)NOCC(O)C)c(F)cnc3
OpenEye OEToolkits 1.7.6	CC(CONC(=O)c1c(c2cncc(c2o1)F)Nc3ccc(cc3F)I)O
CACTVS 3.385	C[CH](O)CONC(=O)c1oc2c(F)cncc2c1Nc3ccc(I)cc3F
OpenEye OEToolkits 1.7.6	C[C@@H](CONC(=O)c1c(c2cncc(c2o1)F)Nc3ccc(cc3F)I)O
CACTVS 3.385	C[C@H](O)CONC(=O)c1oc2c(F)cncc2c1Nc3ccc(I)cc3F

Name:

7-fluoro-3-[(2-fluoro-4-iodophenyl)amino]-N-{[(2S)-2-hydroxypropyl]oxy}furo[3,2-c]pyridine-2-carboxamide

ChEMBL:

CHEMBL2087078

ZINC:

ZINC000043207624

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).