BioLiP

PDB

BioLiP

PDB CCD ID:

8RO

Number of entries in BioLiP:

Chemical formula:

C10 H15 N2 O6 P S

InChI:

InChI=1S/C10H15N2O6PS/c1-5-3-11(10(14)12-9(5)20-12)8-2-6(13)7(18-8)4-17-19(15)16/h6-8,13,15-16H,2-4H2,1H3/t6-,7+,8+,12?/m0/s1

InChIKey:

GSELOCGYYRGWPL-AARIFPKGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC1=C2N(S2)C(=O)N(C1)C3CC(C(O3)COP(O)O)O
OpenEye OEToolkits 2.0.6	CC1=C2N(S2)C(=O)N(C1)[C@H]3C[C@@H]([C@H](O3)COP(O)O)O
CACTVS 3.385	CC1=C2SN2C(=O)N(C1)[C@H]3C[C@H](O)[C@@H](COP(O)O)O3
CACTVS 3.385	CC1=C2SN2C(=O)N(C1)[CH]3C[CH](O)[CH](COP(O)O)O3

Name:

[(2~{R},3~{S},5~{R})-5-(5-methyl-2-oxidanylidene-7-thia-1,3-diazabicyclo[4.1.0]hept-5-en-3-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphite

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).