Chemical Components in the PDB

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WVW : Summary

Code

WVW

One-letter code

X

Molecule name

(3aS,4R,9bR)-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (3aS,4R,9bR)-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide
OpenEye OEToolkits 2.0.7 (3~{a}~{S},4~{R},9~{b}~{R})-4-(4-hydroxyphenyl)-2,3,3~{a},4,5,9~{b}-hexahydro-1~{H}-cyclopenta[c]quinoline-8-sulfonamide

Formula

C18 H20 N2 O3 S

Formal charge

0

Molecular weight

344.428 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NS(=O)(=O)c1ccc2NC(C3CCCC3c2c1)c1ccc(O)cc1
SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc2N[CH]([CH]3CCC[CH]3c2c1)c4ccc(O)cc4
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C2C3CCCC3c4cc(ccc4N2)S(=O)(=O)N)O
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc2N[C@H]([C@H]3CCC[C@H]3c2c1)c4ccc(O)cc4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1[C@H]2[C@H]3CCC[C@H]3c4cc(ccc4N2)S(=O)(=O)N)O

IUPAC InChI

InChI=1S/C18H20N2O3S/c19-24(22,23)13-8-9-17-16(10-13)14-2-1-3-15(14)18(20-17)11-4-6-12(21)7-5-11/h4-10,14-15,18,20-21H,1-3H2,(H2,19,22,23)/t14-,15+,18+/m1/s1

IUPAC InChI key

YTRNAPVVNQGWNF-VKJFTORMSA-N
WVW

wwPDB Information

Atom count

44 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-10-21

Last modified at

2022-12-23

Status

Released

Obsoleted

Not Assigned