Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

GIT : Summary

Code

GIT

One-letter code

X

Molecule name

[1-(2-oxopropyl)-4-phenyl-1H-1,2,3-triazol-5-yl]methyl benzylcarbamate

Systematic names

ProgramVersionName
ACDLabs 12.01 [1-(2-oxopropyl)-4-phenyl-1H-1,2,3-triazol-5-yl]methyl benzylcarbamate
OpenEye OEToolkits 2.0.7 [3-(2-oxidanylidenepropyl)-5-phenyl-1,2,3-triazol-4-yl]methyl ~{N}-(phenylmethyl)carbamate

Formula

C20 H20 N4 O3

Formal charge

0

Molecular weight

364.398 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(C)Cn1nnc(c2ccccc2)c1COC(=O)NCc1ccccc1
SMILES CACTVS 3.385 CC(=O)Cn1nnc(c1COC(=O)NCc2ccccc2)c3ccccc3
SMILES OpenEye OEToolkits 2.0.7 CC(=O)Cn1c(c(nn1)c2ccccc2)COC(=O)NCc3ccccc3
Canonical SMILES CACTVS 3.385 CC(=O)Cn1nnc(c1COC(=O)NCc2ccccc2)c3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)Cn1c(c(nn1)c2ccccc2)COC(=O)NCc3ccccc3

IUPAC InChI

InChI=1S/C20H20N4O3/c1-15(25)13-24-18(19(22-23-24)17-10-6-3-7-11-17)14-27-20(26)21-12-16-8-4-2-5-9-16/h2-11H,12-14H2,1H3,(H,21,26)

IUPAC InChI key

WXRQXWFHRZFFIN-UHFFFAOYSA-N
GIT

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

2022-01-01

Last modified at

2022-01-07

Status

Released

Obsoleted

Not Assigned