|
7O2 : Summary
Code
|
7O2
|
One-letter code
|
X
|
Molecule name
|
[(2~{S})-2-[[(2~{S})-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl]-4,4-diphenyl-butyl]-[(1~{R})-1-azanyl-3-phenyl-propyl]phosphinic acid
|
Systematic names
|
|
Formula
|
C35 H40 N3 O4 P
|
Formal charge
|
0
|
Molecular weight
|
597.684 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
CACTVS |
3.385 |
N[CH](CCc1ccccc1)[P](O)(=O)C[CH](CC(c2ccccc2)c3ccccc3)C(=O)N[CH](Cc4ccccc4)C(N)=O |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1ccc(cc1)CCC(N)P(=O)(CC(CC(c2ccccc2)c3ccccc3)C(=O)NC(Cc4ccccc4)C(=O)N)O |
Canonical SMILES
|
CACTVS |
3.385 |
N[C@@H](CCc1ccccc1)[P](O)(=O)C[C@@H](CC(c2ccccc2)c3ccccc3)C(=O)N[C@@H](Cc4ccccc4)C(N)=O |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
c1ccc(cc1)CC[C@H](N)P(=O)(C[C@@H](CC(c2ccccc2)c3ccccc3)C(=O)N[C@@H](Cc4ccccc4)C(=O)N)O |
|
IUPAC InChI | InChI=1S/C35H40N3O4P/c36-33(22-21-26-13-5-1-6-14-26)43(41,42)25-30(35(40)38-32(34(37)39)23-27-15-7-2-8-16-27)24-31(28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-20,30-33H,21-25,36H2,(H2,37,39)(H,38,40)(H,41,42)/t30-,32+,33-/m1/s1 |
IUPAC InChI key | FDAGDZVCWKCEEX-NGYIUDBNSA-N |
|
wwPDB Information |
Atom count
|
83 (43 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2016-11-30
|
Last modified at
|
2017-03-28
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|