Chemical Components in the PDB

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3RC : Summary

Code

3RC

One-letter code

X

Molecule name

3-(1-benzyl-1H-1,2,3-triazol-4-yl)-1H-pyrrolo[2,3-b]pyridine

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(1-benzyl-1H-1,2,3-triazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
OpenEye OEToolkits 1.7.6 3-[1-(phenylmethyl)-1,2,3-triazol-4-yl]-1H-pyrrolo[2,3-b]pyridine

Formula

C16 H13 N5

Formal charge

0

Molecular weight

275.308 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1nn(cc1c3c2cccnc2nc3)Cc4ccccc4
SMILES CACTVS 3.370 C(n1cc(nn1)c2c[nH]c3ncccc23)c4ccccc4
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)Cn2cc(nn2)c3c[nH]c4c3cccn4
Canonical SMILES CACTVS 3.370 C(n1cc(nn1)c2c[nH]c3ncccc23)c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)Cn2cc(nn2)c3c[nH]c4c3cccn4

IUPAC InChI

InChI=1S/C16H13N5/c1-2-5-12(6-3-1)10-21-11-15(19-20-21)14-9-18-16-13(14)7-4-8-17-16/h1-9,11H,10H2,(H,17,18)

IUPAC InChI key

ZTBIRAQXLAIYLL-UHFFFAOYSA-N
3RC

wwPDB Information

Atom count

34 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-04-11

Last modified at

2012-11-29

Status

Released

Obsoleted

Not Assigned