|
DT8 : Summary
Code
|
DT8
|
One-letter code
|
X
|
Molecule name
|
N-((1R,2S,5S)-2-(5-CHLORO-1H-INDOLE-2-CARBOXAMIDO)-5-(DIMETHYLCARBAMOYL)CYCLOHEXYL)-5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDINE-2-CARBOXAMIDE
|
Systematic names
|
|
Formula
|
C26 H31 Cl N6 O3 S
|
Formal charge
|
0
|
Molecular weight
|
543.081 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
Clc1cc2cc(nc2cc1)C(=O)NC5CCC(C(=O)N(C)C)CC5NC(=O)c3nc4c(s3)CN(CC4)C |
SMILES
|
CACTVS |
3.341 |
CN1CCc2nc(sc2C1)C(=O)N[CH]3C[CH](CC[CH]3NC(=O)c4[nH]c5ccc(Cl)cc5c4)C(=O)N(C)C |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CN1CCc2c(sc(n2)C(=O)NC3CC(CCC3NC(=O)c4cc5cc(ccc5[nH]4)Cl)C(=O)N(C)C)C1 |
Canonical SMILES
|
CACTVS |
3.341 |
CN1CCc2nc(sc2C1)C(=O)N[C@@H]3C[C@H](CC[C@@H]3NC(=O)c4[nH]c5ccc(Cl)cc5c4)C(=O)N(C)C |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
C[N@@]1CCc2c(sc(n2)C(=O)N[C@@H]3C[C@H](CC[C@@H]3NC(=O)c4cc5cc(ccc5[nH]4)Cl)C(=O)N(C)C)C1 |
|
IUPAC InChI | InChI=1S/C26H31ClN6O3S/c1-32(2)26(36)14-4-6-18(29-23(34)21-12-15-10-16(27)5-7-17(15)28-21)20(11-14)30-24(35)25-31-19-8-9-33(3)13-22(19)37-25/h5,7,10,12,14,18,20,28H,4,6,8-9,11,13H2,1-3H3,(H,29,34)(H,30,35)/t14-,18-,20+/m0/s1 |
IUPAC InChI key | SZBHQQIIGORYND-ADLFWFRXSA-N |
|
wwPDB Information |
Atom count
|
68 (37 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2007-03-16
|
Last modified at
|
2021-03-13
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|