BioLiP

PDB

BioLiP

PDB CCD ID:

FRO

Number of entries in BioLiP:

Chemical formula:

C12 H14 N O5 S

InChI:

InChI=1S/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/p-1/t5-,6+,7-,11+/m0/s1

InChIKey:

HGGAKXAHAYOLDJ-QMWPFBOUSA-M

SMILES:

Software	SMILES
CACTVS 3.370	C[C@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C([O-])=O)[C@H]3CCCO3
ACDLabs 12.01	O=C2N1C(=C(SC1C2C(O)C)C3OCCC3)C([O-])=O
OpenEye OEToolkits 1.7.6	C[C@@H]([C@@H]1[C@@H]2N(C1=O)C(=C(S2)[C@H]3CCCO3)C(=O)[O-])O
OpenEye OEToolkits 1.7.6	CC(C1C2N(C1=O)C(=C(S2)C3CCCO3)C(=O)[O-])O
CACTVS 3.370	C[CH](O)[CH]1[CH]2SC(=C(N2C1=O)C([O-])=O)[CH]3CCCO3

Name:

(5R,6S)-6-[(1R)-1-HYDROXYETHYL]-7-OXO-3-[(2R)-TETRAHYDROFURAN-2-YL]-4-THIA-1-AZABICYCLO[3.2.0]HEPT-2-ENE-2-CARBOXYLATE;
FAROM

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).