Chemical Components in the PDB

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QM6 : Summary

Code

QM6

One-letter code

X

Molecule name

3-{[4-(cyclopropylcarbamamido)benzamido]methyl}-1-benzofuran-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{[4-(cyclopropylcarbamamido)benzamido]methyl}-1-benzofuran-2-carboxylic acid
OpenEye OEToolkits 2.0.7 3-[[[4-(cyclopropylcarbamoylamino)phenyl]carbonylamino]methyl]-1-benzofuran-2-carboxylic acid

Formula

C21 H19 N3 O5

Formal charge

0

Molecular weight

393.393 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC1CC1)Nc1ccc(cc1)C(=O)NCc1c2ccccc2oc1C(=O)O
SMILES CACTVS 3.385 OC(=O)c1oc2ccccc2c1CNC(=O)c3ccc(NC(=O)NC4CC4)cc3
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c(c(o2)C(=O)O)CNC(=O)c3ccc(cc3)NC(=O)NC4CC4
Canonical SMILES CACTVS 3.385 OC(=O)c1oc2ccccc2c1CNC(=O)c3ccc(NC(=O)NC4CC4)cc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c(c(o2)C(=O)O)CNC(=O)c3ccc(cc3)NC(=O)NC4CC4

IUPAC InChI

InChI=1S/C21H19N3O5/c25-19(12-5-7-13(8-6-12)23-21(28)24-14-9-10-14)22-11-16-15-3-1-2-4-17(15)29-18(16)20(26)27/h1-8,14H,9-11H2,(H,22,25)(H,26,27)(H2,23,24,28)

IUPAC InChI key

HQJPRWMHEFULOK-UHFFFAOYSA-N
QM6

wwPDB Information

Atom count

48 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-14

Last modified at

2022-07-01

Status

Released

Obsoleted

Not Assigned