 |
006 : Summary
Code 
|
006
|
One-letter code
|
X
|
Molecule name
|
(4R)-3-[(2S,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
|
Synonyms
|
KNI-10006
|
Systematic names
|
|
Formula
|
C35 H41 N3 O6 S
|
Formal charge
|
0
|
Molecular weight
|
631.782 Da
|
SMILES
|
| Type | Program | Version | Descriptor |
|---|
|
SMILES
|
ACDLabs |
12.01 |
O=C(NC2c1ccccc1CC2O)C5N(C(=O)C(O)C(NC(=O)COc3c(cccc3C)C)Cc4ccccc4)CSC5(C)C |
|
SMILES
|
CACTVS |
3.370 |
Cc1cccc(C)c1OCC(=O)N[CH](Cc2ccccc2)[CH](O)C(=O)N3CSC(C)(C)[CH]3C(=O)N[CH]4[CH](O)Cc5ccccc45 |
|
SMILES
|
OpenEye OEToolkits |
1.7.0 |
Cc1cccc(c1OCC(=O)NC(Cc2ccccc2)C(C(=O)N3CSC(C3C(=O)NC4c5ccccc5CC4O)(C)C)O)C |
|
Canonical SMILES
|
CACTVS |
3.370 |
Cc1cccc(C)c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N3CSC(C)(C)[C@H]3C(=O)N[C@@H]4[C@H](O)Cc5ccccc45 |
|
Canonical SMILES
|
OpenEye OEToolkits |
1.7.0 |
Cc1cccc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@@H](C(=O)N3CSC([C@H]3C(=O)N[C@H]4c5ccccc5C[C@H]4O)(C)C)O)C |
|
IUPAC InChI | InChI=1S/C35H41N3O6S/c1-21-11-10-12-22(2)31(21)44-19-28(40)36-26(17-23-13-6-5-7-14-23)30(41)34(43)38-20-45-35(3,4)32(38)33(42)37-29-25-16-9-8-15-24(25)18-27(29)39/h5-16,26-27,29-30,32,39,41H,17-20H2,1-4H3,(H,36,40)(H,37,42)/t26-,27+,29-,30-,32+/m0/s1 |
IUPAC InChI key | KKTYZYHUPKXLPL-RIQJEONASA-N |
Has sub-components |
005
,
00B
,
00X
|
|
wwPDB Information |
Atom count
|
86 (45 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
peptide-like
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2008-07-03
|
Last modified at
|
2021-03-01
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|
Protein Data Bank 
