Chemical Components in the PDB

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T90 : Summary

Code

T90

One-letter code

X

Molecule name

1-[4-methoxy-3-[[5-methyl-4-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 1-[4-methoxy-3-[[5-methyl-4-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone

Formula

C20 H21 N3 O2 S

Formal charge

0

Molecular weight

367.465 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1CSc2nnc(C)n2Cc3ccccc3)C(C)=O
SMILES OpenEye OEToolkits 2.0.5 Cc1nnc(n1Cc2ccccc2)SCc3cc(ccc3OC)C(=O)C
Canonical SMILES CACTVS 3.385 COc1ccc(cc1CSc2nnc(C)n2Cc3ccccc3)C(C)=O
Canonical SMILES OpenEye OEToolkits 2.0.5 Cc1nnc(n1Cc2ccccc2)SCc3cc(ccc3OC)C(=O)C

IUPAC InChI

InChI=1S/C20H21N3O2S/c1-14(24)17-9-10-19(25-3)18(11-17)13-26-20-22-21-15(2)23(20)12-16-7-5-4-6-8-16/h4-11H,12-13H2,1-3H3

IUPAC InChI key

GBQPKTFARABQAW-UHFFFAOYSA-N
T90

wwPDB Information

Atom count

47 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-06-08

Last modified at

2019-08-16

Status

Released

Obsoleted

Not Assigned