BioLiP

PDB

BioLiP

PDB CCD ID:

48R

Number of entries in BioLiP:

Chemical formula:

C18 H18 N2 O4 S

InChI:

InChI=1S/C18H18N2O4S/c1-12(18(21)20-25(2,22)23)11-24-19-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,12H,11H2,1-2H3,(H,20,21)/t12-/m1/s1

InChIKey:

FRTXAYQPEDIBAD-GFCCVEGCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CC(CON=C1c2ccccc2-c3c1cccc3)C(=O)NS(=O)(=O)C
OpenEye OEToolkits 1.9.2	C[C@H](CON=C1c2ccccc2-c3c1cccc3)C(=O)NS(=O)(=O)C
CACTVS 3.385	C[CH](CON=C1c2ccccc2c3ccccc13)C(=O)N[S](C)(=O)=O
ACDLabs 12.01	O=S(=O)(NC(=O)C(C)CO\N=C3/c1ccccc1c2c3cccc2)C
CACTVS 3.385	C[C@H](CON=C1c2ccccc2c3ccccc13)C(=O)N[S](C)(=O)=O

Name:

(2R)-3-[(9H-fluoren-9-ylideneamino)oxy]-2-methyl-N-(methylsulfonyl)propanamide

ZINC:

ZINC000263620436

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).