Chemical Components in the PDB

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421 : Summary

Code

421

One-letter code

X

Molecule name

6-CARBAMIMIDOYL-4-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-NAPHTHALENE-2-CARBOXYLIC ACID METHYL ESTER

Systematic names

ProgramVersionName
ACDLabs 10.04 methyl 6-carbamimidoyl-4-{[(3-hydroxy-2-methylphenyl)carbonyl]amino}naphthalene-2-carboxylate
OpenEye OEToolkits 1.5.0 methyl 6-carbamimidoyl-4-[(3-hydroxy-2-methyl-phenyl)carbonylamino]naphthalene-2-carboxylate

Formula

C21 H19 N3 O4

Formal charge

0

Molecular weight

377.393 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OC)c2cc1c(cc(C(=[N@H])N)cc1)c(c2)NC(=O)c3cccc(O)c3C
SMILES CACTVS 3.341 COC(=O)c1cc(NC(=O)c2cccc(O)c2C)c3cc(ccc3c1)C(N)=N
SMILES OpenEye OEToolkits 1.5.0 [H]N=C(c1ccc2cc(cc(c2c1)NC(=O)c3cccc(c3C)O)C(=O)OC)N
Canonical SMILES CACTVS 3.341 COC(=O)c1cc(NC(=O)c2cccc(O)c2C)c3cc(ccc3c1)C(N)=N
Canonical SMILES OpenEye OEToolkits 1.5.0 [H]/N=C(\c1ccc2cc(cc(c2c1)NC(=O)c3cccc(c3C)O)C(=O)OC)/N

IUPAC InChI

InChI=1S/C21H19N3O4/c1-11-15(4-3-5-18(11)25)20(26)24-17-10-14(21(27)28-2)8-12-6-7-13(19(22)23)9-16(12)17/h3-10,25H,1-2H3,(H3,22,23)(H,24,26)

IUPAC InChI key

OUBRALHIKGRAMA-UHFFFAOYSA-N
421

wwPDB Information

Atom count

47 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-06-02

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned