BioLiP

PDB

BioLiP

PDB CCD ID:

RGD

Number of entries in BioLiP:

Chemical formula:

C14 H23 N O4

InChI:

InChI=1S/C14H23NO4/c16-5-4-14-9-15(13(18)10-2-1-3-10)7-11(14)6-12(8-17)19-14/h10-12,16-17H,1-9H2/t11-,12-,14+/m0/s1

InChIKey:

LOAFEZNLOIOHIT-SGMGOOAPSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C2(OC1(CCO)CN(CC1C2)C(C3CCC3)=O)CO
OpenEye OEToolkits 2.0.6	C1CC(C1)C(=O)N2CC3CC(OC3(C2)CCO)CO
CACTVS 3.385	OCC[C]12CN(C[CH]1C[CH](CO)O2)C(=O)C3CCC3
CACTVS 3.385	OCC[C@@]12CN(C[C@@H]1C[C@@H](CO)O2)C(=O)C3CCC3
OpenEye OEToolkits 2.0.6	C1CC(C1)C(=O)N2C[C@@H]3C[C@H](O[C@@]3(C2)CCO)CO

Name:

cyclobutyl[(2S,3aS,6aS)-6a-(2-hydroxyethyl)-2-(hydroxymethyl)hexahydro-5H-furo[2,3-c]pyrrol-5-yl]methanone

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).