BioLiP

PDB

BioLiP

PDB CCD ID:

QOA

Number of entries in BioLiP:

Chemical formula:

C15 H15 F I N3 O3

InChI:

InChI=1S/C15H15FIN3O3/c16-12-5-9(17)1-2-13(12)20-14-7-18-4-3-11(14)15(23)19-6-10(22)8-21/h1-5,7,10,20-22H,6,8H2,(H,19,23)/t10-/m0/s1

InChIKey:

VIUAUNHCRHHYNE-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(cc1I)F)Nc2cnccc2C(=O)NCC(CO)O
OpenEye OEToolkits 2.0.7	c1cc(c(cc1I)F)Nc2cnccc2C(=O)NC[C@@H](CO)O
CACTVS 3.385	OC[CH](O)CNC(=O)c1ccncc1Nc2ccc(I)cc2F
ACDLabs 12.01	c2(Nc1ccc(cc1F)I)c(C(=O)NCC(O)CO)ccnc2
CACTVS 3.385	OC[C@@H](O)CNC(=O)c1ccncc1Nc2ccc(I)cc2F

Name:

N-[(2S)-2,3-dihydroxypropyl]-3-[(2-fluoro-4-iodophenyl)amino]pyridine-4-carboxamide

ChEMBL:

CHEMBL2107832

DrugBank:

DB14904

ZINC:

ZINC000038226009

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).