|
8HI : Summary
Code
|
8HI
|
One-letter code
|
X
|
Molecule name
|
(3R,5R)-7-{3-(4-fluorophenyl)-1-(1-methylethyl)-4-phenyl-5-[(4-sulfamoylphenyl)carbamoyl]-1H-pyrrol-2-yl}-3,5-dihydroxyheptanoic acid
|
Systematic names
|
|
Formula
|
C33 H36 F N3 O7 S
|
Formal charge
|
0
|
Molecular weight
|
637.718 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=S(=O)(N)c1ccc(cc1)NC(=O)c2c(c(c(n2C(C)C)CCC(O)CC(O)CC(=O)O)c3ccc(F)cc3)c4ccccc4 |
SMILES
|
CACTVS |
3.341 |
CC(C)n1c(CC[CH](O)C[CH](O)CC(O)=O)c(c2ccc(F)cc2)c(c3ccccc3)c1C(=O)Nc4ccc(cc4)[S](N)(=O)=O |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC(C)n1c(c(c(c1C(=O)Nc2ccc(cc2)S(=O)(=O)N)c3ccccc3)c4ccc(cc4)F)CCC(CC(CC(=O)O)O)O |
Canonical SMILES
|
CACTVS |
3.341 |
CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c2ccc(F)cc2)c(c3ccccc3)c1C(=O)Nc4ccc(cc4)[S](N)(=O)=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC(C)n1c(c(c(c1C(=O)Nc2ccc(cc2)S(=O)(=O)N)c3ccccc3)c4ccc(cc4)F)CC[C@H](C[C@H](CC(=O)O)O)O |
|
IUPAC InChI | InChI=1S/C33H36FN3O7S/c1-20(2)37-28(17-14-25(38)18-26(39)19-29(40)41)30(22-8-10-23(34)11-9-22)31(21-6-4-3-5-7-21)32(37)33(42)36-24-12-15-27(16-13-24)45(35,43)44/h3-13,15-16,20,25-26,38-39H,14,17-19H2,1-2H3,(H,36,42)(H,40,41)(H2,35,43,44)/t25-,26-/m1/s1 |
IUPAC InChI key | ZBCQTJGKEZGMGJ-CLJLJLNGSA-N |
|
wwPDB Information |
Atom count
|
81 (45 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2008-02-27
|
Last modified at
|
2011-06-04
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|