Chemical Components in the PDB

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43B : Summary

Code

43B

One-letter code

X

Molecule name

3-NITRO-N-{4-[2-(2-PHENYLETHYL)-1,3-BENZOTHIAZOL-5-YL]BENZOYL}-4-{[2-(PHENYLSULFANYL)ETHYL]AMINO}BENZENESULFONAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(3-nitro-4-{[2-(phenylsulfanyl)ethyl]amino}phenyl)sulfonyl]-4-[2-(2-phenylethyl)-1,3-benzothiazol-5-yl]benzamide
OpenEye OEToolkits 1.5.0 N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-4-(2-phenethyl-1,3-benzothiazol-5-yl)benzamide

Formula

C36 H30 N4 O5 S3

Formal charge

0

Molecular weight

694.842 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-][N+](=O)c2cc(ccc2NCCSc1ccccc1)S(=O)(=O)NC(=O)c6ccc(c3cc4nc(sc4cc3)CCc5ccccc5)cc6
SMILES CACTVS 3.341 [O-][N+](=O)c1cc(ccc1NCCSc2ccccc2)[S](=O)(=O)NC(=O)c3ccc(cc3)c4ccc5sc(CCc6ccccc6)nc5c4
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CCc2nc3cc(ccc3s2)c4ccc(cc4)C(=O)NS(=O)(=O)c5ccc(c(c5)[N+](=O)[O-])NCCSc6ccccc6
Canonical SMILES CACTVS 3.341 [O-][N+](=O)c1cc(ccc1NCCSc2ccccc2)[S](=O)(=O)NC(=O)c3ccc(cc3)c4ccc5sc(CCc6ccccc6)nc5c4
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CCc2nc3cc(ccc3s2)c4ccc(cc4)C(=O)NS(=O)(=O)c5ccc(c(c5)[N+](=O)[O-])NCCSc6ccccc6

IUPAC InChI

InChI=1S/C36H30N4O5S3/c41-36(39-48(44,45)30-17-18-31(33(24-30)40(42)43)37-21-22-46-29-9-5-2-6-10-29)27-14-12-26(13-15-27)28-16-19-34-32(23-28)38-35(47-34)20-11-25-7-3-1-4-8-25/h1-10,12-19,23-24,37H,11,20-22H2,(H,39,41)

IUPAC InChI key

KYLSTDPZEIQYFX-UHFFFAOYSA-N
43B

wwPDB Information

Atom count

78 (48 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-03-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned