|
KP9 : Summary
Code
|
KP9
|
One-letter code
|
X
|
Molecule name
|
Bilin 618 (single linked)
|
Synonyms
|
(1R,4S,5R)-3-(BENZO[B]THIOPHEN-2-YL)METHOXY-1,4,5-TRIHYDROXY-2-(THIEN-2-YL)METHYLCYCLOHEX-2-EN-1-CARBOXYLATE
|
Systematic names
|
|
Formula
|
C33 H36 N4 O6
|
Formal charge
|
0
|
Molecular weight
|
584.662 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=C(O)CCc1c(C)c(/C=C2\NC(=O)C(C)=C2CC)[NH]c1/C=C1\N=C(CC2NC(=O)C(C=C)=C2C)C(C)=C1/C=C/C(=O)O |
SMILES
|
CACTVS |
3.385 |
CCC1=C(C)C(=O)NC1=Cc2[nH]c(C=C3N=C(C[CH]4NC(=O)C(=C4C)C=C)C(=C3C=CC(O)=O)C)c(CCC(O)=O)c2C |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CCC1=C(C(=O)NC1=Cc2c(c(c([nH]2)C=C3C(=C(C(=N3)CC4C(=C(C(=O)N4)C=C)C)C)C=CC(=O)O)CCC(=O)O)C)C |
Canonical SMILES
|
CACTVS |
3.385 |
CCC/1=C(C)C(=O)NC/1=C/c2[nH]c(/C=C/3N=C(C[C@H]4NC(=O)C(=C4C)C=C)C(=C/3/C=C/C(O)=O)C)c(CCC(O)=O)c2C |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
CCC\1=C(C(=O)N/C1=C\c2c(c(c([nH]2)/C=C\3/C(=C(C(=N3)C[C@@H]4C(=C(C(=O)N4)C=C)C)C)/C=C/C(=O)O)CCC(=O)O)C)C |
|
IUPAC InChI | InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8-9,11,14-15,26,35H,2,7,10,12-13H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b11-9+,27-14-,28-15-/t26-/m1/s1 |
IUPAC InChI key | DWOKJMXOEBXRPB-ZHKKBVGESA-N |
|
wwPDB Information |
Atom count
|
79 (43 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
non-polymer
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2022-02-09
|
Last modified at
|
2023-02-10
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|