Chemical Components in the PDB

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F83 : Summary

Code

F83

One-letter code

X

Molecule name

(3R)-N-(4-CHLOROPHENYL)-3-(HYDROXYMETHYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE

Synonyms

3-HYDROXYMETHYL-7-(N-4-CHLOROPHENYLAMINOSULFONYL)-1,2,3,4-TETRAHYDROISOQUINOLINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (3R)-N-(4-chlorophenyl)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
OpenEye OEToolkits 1.5.0 (3R)-N-(4-chlorophenyl)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

Formula

C16 H17 Cl N2 O3 S

Formal charge

0

Molecular weight

352.836 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1ccc(cc1)NS(=O)(=O)c2ccc3c(c2)CNC(C3)CO
SMILES CACTVS 3.341 OC[CH]1Cc2ccc(cc2CN1)[S](=O)(=O)Nc3ccc(Cl)cc3
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1NS(=O)(=O)c2ccc3c(c2)CNC(C3)CO)Cl
Canonical SMILES CACTVS 3.341 OC[C@H]1Cc2ccc(cc2CN1)[S](=O)(=O)Nc3ccc(Cl)cc3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1NS(=O)(=O)c2ccc3c(c2)CN[C@H](C3)CO)Cl

IUPAC InChI

InChI=1S/C16H17ClN2O3S/c17-13-2-4-14(5-3-13)19-23(21,22)16-6-1-11-7-15(10-20)18-9-12(11)8-16/h1-6,8,15,18-20H,7,9-10H2/t15-/m1/s1

IUPAC InChI key

YTBGBMPLINFTBQ-OAHLLOKOSA-N
F83

wwPDB Information

Atom count

40 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-03-09

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned