Chemical Components in the PDB

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H4H : Summary

Code

H4H

One-letter code

X

Molecule name

(1~{R},2~{S},4~{S})-~{N}-(3-chloranyl-4-cyano-phenyl)sulfonylbicyclo[2.2.1]heptane-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (1~{R},2~{S},4~{S})-~{N}-(3-chloranyl-4-cyano-phenyl)sulfonylbicyclo[2.2.1]heptane-2-carboxamide

Formula

C15 H15 Cl N2 O3 S

Formal charge

0

Molecular weight

338.809 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Clc1cc(ccc1C#N)[S](=O)(=O)NC(=O)[CH]2C[CH]3CC[CH]2C3
SMILES OpenEye OEToolkits 2.0.6 c1cc(c(cc1S(=O)(=O)NC(=O)C2CC3CCC2C3)Cl)C#N
Canonical SMILES CACTVS 3.385 Clc1cc(ccc1C#N)[S](=O)(=O)NC(=O)[C@H]2C[C@H]3CC[C@@H]2C3
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(c(cc1S(=O)(=O)NC(=O)[C@H]2C[C@H]3CC[C@@H]2C3)Cl)C#N

IUPAC InChI

InChI=1S/C15H15ClN2O3S/c16-14-7-12(4-3-11(14)8-17)22(20,21)18-15(19)13-6-9-1-2-10(13)5-9/h3-4,7,9-10,13H,1-2,5-6H2,(H,18,19)/t9-,10+,13-/m0/s1

IUPAC InChI key

RHQQLCMXOXXSOP-CWSCBRNRSA-N
H4H

wwPDB Information

Atom count

37 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-11-15

Last modified at

2019-07-05

Status

Released

Obsoleted

Not Assigned