Chemical Components in the PDB

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1E9 : Summary

Code

1E9

One-letter code

X

Molecule name

N-(6-{4-[(4'-chlorobiphenyl-2-yl)methyl]piperazin-1-yl}-1,1-dioxido-1,2-benzothiazol-3-yl)-4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrobenzenesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(6-{4-[(4'-chlorobiphenyl-2-yl)methyl]piperazin-1-yl}-1,1-dioxido-1,2-benzothiazol-3-yl)-4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrobenzenesulfonamide
OpenEye OEToolkits 1.7.6 N-[6-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-1,1-bis(oxidanylidene)-1,2-benzothiazol-3-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanyl-butan-2-yl]amino]-3-nitro-benzenesulfonamide

Formula

C42 H44 Cl N7 O6 S3

Formal charge

0

Molecular weight

874.49 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccc(cc1)c2ccccc2CN7CCN(c3ccc4c(c3)S(=O)(=O)N=C4NS(=O)(=O)c6cc([N+]([O-])=O)c(NC(CCN(C)C)CSc5ccccc5)cc6)CC7
SMILES CACTVS 3.370 CN(C)CC[CH](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC3=N[S](=O)(=O)c4cc(ccc34)N5CCN(CC5)Cc6ccccc6c7ccc(Cl)cc7
SMILES OpenEye OEToolkits 1.7.6 CN(C)CCC(CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC3=NS(=O)(=O)c4c3ccc(c4)N5CCN(CC5)Cc6ccccc6c7ccc(cc7)Cl
Canonical SMILES CACTVS 3.370 CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC3=N[S](=O)(=O)c4cc(ccc34)N5CCN(CC5)Cc6ccccc6c7ccc(Cl)cc7
Canonical SMILES OpenEye OEToolkits 1.7.6 CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC3=NS(=O)(=O)c4c3ccc(c4)N5CCN(CC5)Cc6ccccc6c7ccc(cc7)Cl

IUPAC InChI

InChI=1S/C42H44ClN7O6S3/c1-47(2)21-20-33(29-57-35-9-4-3-5-10-35)44-39-19-17-36(27-40(39)50(51)52)58(53,54)45-42-38-18-16-34(26-41(38)59(55,56)46-42)49-24-22-48(23-25-49)28-31-8-6-7-11-37(31)30-12-14-32(43)15-13-30/h3-19,26-27,33,44H,20-25,28-29H2,1-2H3,(H,45,46)/t33-/m1/s1

IUPAC InChI key

IXACTXFUQMBZJI-MGBGTMOVSA-N
1E9

wwPDB Information

Atom count

103 (59 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-12-20

Last modified at

2013-07-05

Status

Released

Obsoleted

Not Assigned