BioLiP

PDB

BioLiP

PDB CCD ID:

R7Z

Number of entries in BioLiP:

Chemical formula:

C21 H23 F N2 O3

InChI:

InChI=1S/C21H23FN2O3/c1-3-6-18(20(26)13-7-4-9-16(22)12(13)2)24-21(27)14-8-5-10-17-15(14)11-19(25)23-17/h4-5,7-10,18,20,26H,3,6,11H2,1-2H3,(H,23,25)(H,24,27)/t18-,20+/m1/s1

InChIKey:

MSZBLPYPBQYDNI-QUCCMNQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC[C@@H](NC(=O)c1cccc2NC(=O)Cc12)[C@@H](O)c3cccc(F)c3C
OpenEye OEToolkits 2.0.7	CCC[C@H]([C@H](c1cccc(c1C)F)O)NC(=O)c2cccc3c2CC(=O)N3
OpenEye OEToolkits 2.0.7	CCCC(C(c1cccc(c1C)F)O)NC(=O)c2cccc3c2CC(=O)N3
CACTVS 3.385	CCC[CH](NC(=O)c1cccc2NC(=O)Cc12)[CH](O)c3cccc(F)c3C

Name:

~{N}-[(1~{S},2~{R})-1-(3-fluoranyl-2-methyl-phenyl)-1-oxidanyl-pentan-2-yl]-2-oxidanylidene-1,3-dihydroindole-4-carboxamide

ChEMBL:

CHEMBL4862381

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).