Chemical Components in the PDB

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T60 : Summary

Code

T60

One-letter code

X

Molecule name

ethyl 4-[(4-pyrazol-1-ylphenyl)methylcarbamoylamino]benzoate

Synonyms

ethyl 4-(3-(4-(1H-pyrazol-1-yl)benzyl)ureido)benzoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ethyl 4-[(4-pyrazol-1-ylphenyl)methylcarbamoylamino]benzoate

Formula

C20 H20 N4 O3

Formal charge

0

Molecular weight

364.398 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCOC(=O)c1ccc(NC(=O)NCc2ccc(cc2)n3cccn3)cc1
SMILES OpenEye OEToolkits 2.0.7 CCOC(=O)c1ccc(cc1)NC(=O)NCc2ccc(cc2)n3cccn3
Canonical SMILES CACTVS 3.385 CCOC(=O)c1ccc(NC(=O)NCc2ccc(cc2)n3cccn3)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 CCOC(=O)c1ccc(cc1)NC(=O)NCc2ccc(cc2)n3cccn3

IUPAC InChI

InChI=1S/C20H20N4O3/c1-2-27-19(25)16-6-8-17(9-7-16)23-20(26)21-14-15-4-10-18(11-5-15)24-13-3-12-22-24/h3-13H,2,14H2,1H3,(H2,21,23,26)

IUPAC InChI key

KQUKHINHCUELQL-UHFFFAOYSA-N
T60

wwPDB Information

Atom count

47 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-12-21

Last modified at

2024-01-26

Status

Released

Obsoleted

Not Assigned