BioLiP

PDB

BioLiP

PDB CCD ID:

6LG

Number of entries in BioLiP:

Chemical formula:

C21 H25 N4 O6 P

InChI:

InChI=1S/C21H25N4O6P/c1-15(31-32(29,23-9-10-23)24-11-12-24)16-7-8-19(25(27)28)20(14-16)30-18-6-4-5-17(13-18)21(26)22(2)3/h4-8,13-15H,9-12H2,1-3H3/t15-/m1/s1

InChIKey:

NWGZZGNICQFUHV-OAHLLOKOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	CC(c1ccc(c(c1)Oc2cccc(c2)C(=O)N(C)C)[N+](=O)[O-])OP(=O)(N3CC3)N4CC4
ACDLabs 12.01	c3(c([N+]([O-])=O)ccc(C(OP(N1CC1)(N2CC2)=O)C)c3)Oc4cc(C(=O)N(C)C)ccc4
CACTVS 3.385	C[C@@H](O[P](=O)(N1CC1)N2CC2)c3ccc(c(Oc4cccc(c4)C(=O)N(C)C)c3)[N+]([O-])=O
CACTVS 3.385	C[CH](O[P](=O)(N1CC1)N2CC2)c3ccc(c(Oc4cccc(c4)C(=O)N(C)C)c3)[N+]([O-])=O
OpenEye OEToolkits 2.0.4	C[C@H](c1ccc(c(c1)Oc2cccc(c2)C(=O)N(C)C)[N+](=O)[O-])OP(=O)(N3CC3)N4CC4

Name:

(1R)-1-{3-[3-(dimethylcarbamoyl)phenoxy]-4-nitrophenyl}ethyl bis[(aziridin-1-yl)]phosphinate

ChEMBL:

CHEMBL4297474

DrugBank:

DB16057

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).