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BioLiP

PDB CCD ID: 6LG
Number of entries in BioLiP: 0
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC(c1ccc(c(c1)Oc2cccc(c2)C(=O)N(C)C)[N+](=O)[O-])OP(=O)(N3CC3)N4CC4
ACDLabs 12.01c3(c([N+]([O-])=O)ccc(C(OP(N1CC1)(N2CC2)=O)C)c3)Oc4cc(C(=O)N(C)C)ccc4
CACTVS 3.385C[C@@H](O[P](=O)(N1CC1)N2CC2)c3ccc(c(Oc4cccc(c4)C(=O)N(C)C)c3)[N+]([O-])=O
CACTVS 3.385C[CH](O[P](=O)(N1CC1)N2CC2)c3ccc(c(Oc4cccc(c4)C(=O)N(C)C)c3)[N+]([O-])=O
OpenEye OEToolkits 2.0.4C[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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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