Chemical Components in the PDB

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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

ProgramVersionName
ACDLabs 12.01 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
OpenEye OEToolkits 1.7.6 4-[4-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyran-5-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylamino)phenyl]sulfonyl-benzamide

Formula

C34 H38 Cl N5 O7 S

Formal charge

0

Molecular weight

696.213 Da

SMILES

TypeProgramVersionDescriptor
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
1XV

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