BioLiP

PDB

BioLiP

PDB CCD ID:

A1CX2

Number of entries in BioLiP:

Chemical formula:

C17 H16 F2 N6 O3

InChI:

InChI=1S/C17H16F2N6O3/c1-17(2)6-28-16(27)25(17)24-14-10-8-4-3-5-9(22-15(26)12(18)19)11(8)23-13(10)20-7-21-14/h3-5,7,12H,6H2,1-2H3,(H,22,26)(H2,20,21,23,24)

InChIKey:

PTHRQERZTZIPHI-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	CC1(C)COC(=O)N1Nc1ncnc2[NH]c3c(cccc3NC(=O)C(F)F)c12
OpenEye OEToolkits 3.1.0.0	CC1(COC(=O)N1Nc2c3c4cccc(c4[nH]c3ncn2)NC(=O)C(F)F)C
CACTVS 3.385	CC1(C)COC(=O)N1Nc2ncnc3[nH]c4c(NC(=O)C(F)F)cccc4c23

Name:

N-{4-[(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl}-2,2-difluoroacetamide

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).