BioLiP

PDB

BioLiP

PDB CCD ID:

JMY

Number of entries in BioLiP:

Chemical formula:

C13 H14 F N O3

InChI:

InChI=1S/C13H14FNO3/c1-7(17)15-5-8(6-16)12-11(15)9-3-2-4-10(14)13(9)18-12/h2-4,8,11-12,16H,5-6H2,1H3/t8-,11-,12-/m0/s1

InChIKey:

QAMAJYLGSCIONW-UWJYBYFXSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)N1C[C@@H](CO)[C@@H]2Oc3c(F)cccc3[C@H]12
OpenEye OEToolkits 2.0.6	CC(=O)N1CC(C2C1c3cccc(c3O2)F)CO
OpenEye OEToolkits 2.0.6	CC(=O)N1C[C@H]([C@H]2[C@@H]1c3cccc(c3O2)F)CO
CACTVS 3.385	CC(=O)N1C[CH](CO)[CH]2Oc3c(F)cccc3[CH]12
ACDLabs 12.01	c1cc(c2c(c1)C3N(C(C)=O)CC(C3O2)CO)F

Name:

1-[(3S,3aS,8bS)-5-fluoro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-[1]benzofuro[3,2-b]pyrrol-1-yl]ethan-1-one

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).