BioLiP

PDB

BioLiP

PDB CCD ID:

F8D

Number of entries in BioLiP:

Chemical formula:

C13 H14 Cl N O3

InChI:

InChI=1S/C13H14ClNO3/c1-7(17)15-5-8(6-16)13-12(15)10-4-9(14)2-3-11(10)18-13/h2-4,8,12-13,16H,5-6H2,1H3/t8-,12-,13-/m0/s1

InChIKey:

MATFGXSXXCCYSM-HJIKLVIJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(=O)N1CC(C2C1c3cc(ccc3O2)Cl)CO
CACTVS 3.385	CC(=O)N1C[CH](CO)[CH]2Oc3ccc(Cl)cc3[CH]12
CACTVS 3.385	CC(=O)N1C[C@@H](CO)[C@@H]2Oc3ccc(Cl)cc3[C@H]12
ACDLabs 12.01	c1cc3c(cc1Cl)C2N(C(C)=O)CC(C2O3)CO
OpenEye OEToolkits 2.0.6	CC(=O)N1C[C@H]([C@H]2[C@@H]1c3cc(ccc3O2)Cl)CO

Name:

1-[(3S,3aS,8bS)-7-chloro-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).