|
U9X : Summary
Code
|
U9X
|
One-letter code
|
X
|
Molecule name
|
[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-5-[(2~{S})-3-methoxy-2-(2-methylpropyl)-5-oxidanylidene-2~{H}-pyrrol-1-yl]-5-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl] (2~{S},3~{S})-2-(dimethylamino)-3-methyl-pentanoate
|
Systematic names
|
|
Formula
|
C34 H60 N4 O7
|
Formal charge
|
0
|
Molecular weight
|
636.863 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
CACTVS |
3.385 |
CC[CH](C)[CH](N(C)C)C(=O)O[CH](CC(C)C)C(=O)N[CH](CC(C)C)C(=O)N[CH](C)CCC(=O)N1[CH](CC(C)C)C(=CC1=O)OC |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CCC(C)C(C(=O)OC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)CCC(=O)N1C(C(=CC1=O)OC)CC(C)C)N(C)C |
Canonical SMILES
|
CACTVS |
3.385 |
CC[C@H](C)[C@H](N(C)C)C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)CCC(=O)N1[C@@H](CC(C)C)C(=CC1=O)OC |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CC[C@H](C)[C@@H](C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)CCC(=O)N1[C@H](C(=CC1=O)OC)CC(C)C)N(C)C |
|
IUPAC InChI | InChI=1S/C34H60N4O7/c1-13-23(8)31(37(10)11)34(43)45-28(18-22(6)7)33(42)36-25(16-20(2)3)32(41)35-24(9)14-15-29(39)38-26(17-21(4)5)27(44-12)19-30(38)40/h19-26,28,31H,13-18H2,1-12H3,(H,35,41)(H,36,42)/t23-,24-,25-,26-,28-,31-/m0/s1 |
IUPAC InChI key | QKERMDKGLIBAHM-VZNHIJNGSA-N |
|
wwPDB Information |
Atom count
|
105 (45 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
non-polymer
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2023-01-31
|
Last modified at
|
2024-02-02
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|