Chemical Components in the PDB

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1GK : Summary

Code

1GK

One-letter code

X

Molecule name

N-(furan-2-ylmethyl)-4-[(2-methylphenyl)carbonyl]-1H-pyrrole-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(furan-2-ylmethyl)-4-(2-methylbenzoyl)-1H-pyrrole-2-carboxamide
OpenEye OEToolkits 1.7.0 N-(furan-2-ylmethyl)-4-(2-methylphenyl)carbonyl-1H-pyrrole-2-carboxamide

Formula

C18 H16 N2 O3

Formal charge

0

Molecular weight

308.331 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCc1occc1)c3cc(C(=O)c2ccccc2C)cn3
SMILES CACTVS 3.370 Cc1ccccc1C(=O)c2c[nH]c(c2)C(=O)NCc3occc3
SMILES OpenEye OEToolkits 1.7.0 Cc1ccccc1C(=O)c2cc([nH]c2)C(=O)NCc3ccco3
Canonical SMILES CACTVS 3.370 Cc1ccccc1C(=O)c2c[nH]c(c2)C(=O)NCc3occc3
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1ccccc1C(=O)c2cc([nH]c2)C(=O)NCc3ccco3

IUPAC InChI

InChI=1S/C18H16N2O3/c1-12-5-2-3-7-15(12)17(21)13-9-16(19-10-13)18(22)20-11-14-6-4-8-23-14/h2-10,19H,11H2,1H3,(H,20,22)

IUPAC InChI key

UTEGJWUIPAWNBB-UHFFFAOYSA-N
1GK

wwPDB Information

Atom count

39 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-04-28

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned