Chemical Components in the PDB

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LH7 : Summary

Code

LH7

One-letter code

X

Molecule name

1-[(3S)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-N-[(4-fluorophenyl)methyl]-5-methyl-1H-pyrazole-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[(3S)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-N-[(4-fluorophenyl)methyl]-5-methyl-1H-pyrazole-4-carboxamide
OpenEye OEToolkits 2.0.6 1-[(3~{S})-1,1-bis(oxidanylidene)thiolan-3-yl]-~{N}-[(4-fluorophenyl)methyl]-5-methyl-pyrazole-4-carboxamide

Formula

C16 H18 F N3 O3 S

Formal charge

0

Molecular weight

351.396 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2n(C1CCS(C1)(=O)=O)c(C)c(c2)C(NCc3ccc(cc3)F)=O
SMILES CACTVS 3.385 Cc1n(ncc1C(=O)NCc2ccc(F)cc2)[CH]3CC[S](=O)(=O)C3
SMILES OpenEye OEToolkits 2.0.6 Cc1c(cnn1C2CCS(=O)(=O)C2)C(=O)NCc3ccc(cc3)F
Canonical SMILES CACTVS 3.385 Cc1n(ncc1C(=O)NCc2ccc(F)cc2)[C@H]3CC[S](=O)(=O)C3
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c(cnn1[C@H]2CCS(=O)(=O)C2)C(=O)NCc3ccc(cc3)F

IUPAC InChI

InChI=1S/C16H18FN3O3S/c1-11-15(9-19-20(11)14-6-7-24(22,23)10-14)16(21)18-8-12-2-4-13(17)5-3-12/h2-5,9,14H,6-8,10H2,1H3,(H,18,21)/t14-/m0/s1

IUPAC InChI key

CCMSFWYJLMKKKU-AWEZNQCLSA-N
LH7

wwPDB Information

Atom count

42 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-22

Last modified at

2019-05-03

Status

Released

Obsoleted

Not Assigned