Chemical Components in the PDB

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TVR : Summary

Code

TVR

One-letter code

X

Molecule name

(6S)-4-(3-fluoropyridin-2-yl)-6-methylpiperazin-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (6S)-4-(3-fluoropyridin-2-yl)-6-methylpiperazin-2-one
OpenEye OEToolkits 2.0.7 (6~{S})-4-(3-fluoranylpyridin-2-yl)-6-methyl-piperazin-2-one

Formula

C10 H12 F N3 O

Formal charge

0

Molecular weight

209.22 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1cccnc1N1CC(=O)NC(C)C1
SMILES CACTVS 3.385 C[CH]1CN(CC(=O)N1)c2ncccc2F
SMILES OpenEye OEToolkits 2.0.7 CC1CN(CC(=O)N1)c2c(cccn2)F
Canonical SMILES CACTVS 3.385 C[C@H]1CN(CC(=O)N1)c2ncccc2F
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H]1CN(CC(=O)N1)c2c(cccn2)F

IUPAC InChI

InChI=1S/C10H12FN3O/c1-7-5-14(6-9(15)13-7)10-8(11)3-2-4-12-10/h2-4,7H,5-6H2,1H3,(H,13,15)/t7-/m0/s1

IUPAC InChI key

ADIKUTCTGUZIDP-ZETCQYMHSA-N
TVR

wwPDB Information

Atom count

27 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-28

Last modified at

2023-11-24

Status

Released

Obsoleted

Not Assigned