|
NJJ : Summary
Code
|
NJJ
|
One-letter code
|
X
|
Molecule name
|
(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1S)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-ethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate
|
Systematic names
|
|
Formula
|
C31 H44 N2 O9 S
|
Formal charge
|
0
|
Molecular weight
|
620.754 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
C(C)C(CN(CC(C(Cc1ccccc1)NC(OC3COC2C3CCO2)=O)O)S(c4ccc(cc4)C(CO)O)(=O)=O)CC |
SMILES
|
CACTVS |
3.385 |
CCC(CC)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(cc4)[CH](O)CO |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CCC(CC)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)C(CO)O |
Canonical SMILES
|
CACTVS |
3.385 |
CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(cc4)[C@H](O)CO |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CCC(CC)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)[C@@H](CO)O |
|
IUPAC InChI | InChI=1S/C31H44N2O9S/c1-3-21(4-2)17-33(43(38,39)24-12-10-23(11-13-24)28(36)19-34)18-27(35)26(16-22-8-6-5-7-9-22)32-31(37)42-29-20-41-30-25(29)14-15-40-30/h5-13,21,25-30,34-36H,3-4,14-20H2,1-2H3,(H,32,37)/t25-,26-,27+,28+,29-,30+/m0/s1 |
IUPAC InChI key | MUFRSZQYYJFBJT-XBSCKGQLSA-N |
|
wwPDB Information |
Atom count
|
87 (43 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2019-05-14
|
Last modified at
|
2019-08-16
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|