|
1XV : Summary
Code
|
1XV
|
One-letter code
|
X
|
Molecule name
|
4-(4-{[4-(4-chlorophenyl)-5,6-dihydro-2H-pyran-3-yl]methyl}piperazin-1-yl)-N-{[3-nitro-4-(tetrahydro-2H-pyran-4-ylamino)phenyl]sulfonyl}benzamide
|
Systematic names
|
|
Formula
|
C34 H38 Cl N5 O7 S
|
Formal charge
|
0
|
Molecular weight
|
696.213 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
Clc1ccc(cc1)C2=C(COCC2)CN6CCN(c3ccc(cc3)C(=O)NS(=O)(=O)c4ccc(c([N+]([O-])=O)c4)NC5CCOCC5)CC6 |
SMILES
|
CACTVS |
3.385 |
[O-][N+](=O)c1cc(ccc1NC2CCOCC2)[S](=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)CC5=C(CCOC5)c6ccc(Cl)cc6 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1cc(ccc1C2=C(COCC2)CN3CCN(CC3)c4ccc(cc4)C(=O)NS(=O)(=O)c5ccc(c(c5)[N+](=O)[O-])NC6CCOCC6)Cl |
Canonical SMILES
|
CACTVS |
3.385 |
[O-][N+](=O)c1cc(ccc1NC2CCOCC2)[S](=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)CC5=C(CCOC5)c6ccc(Cl)cc6 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
c1cc(ccc1C2=C(COCC2)CN3CCN(CC3)c4ccc(cc4)C(=O)NS(=O)(=O)c5ccc(c(c5)[N+](=O)[O-])NC6CCOCC6)Cl |
|
IUPAC InChI | InChI=1S/C34H38ClN5O7S/c35-27-5-1-24(2-6-27)31-13-20-47-23-26(31)22-38-14-16-39(17-15-38)29-7-3-25(4-8-29)34(41)37-48(44,45)30-9-10-32(33(21-30)40(42)43)36-28-11-18-46-19-12-28/h1-10,21,28,36H,11-20,22-23H2,(H,37,41) |
IUPAC InChI key | AJWKZOOIFOHKSK-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count
|
86 (48 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2013-07-30
|
Last modified at
|
2013-08-09
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|