Chemical Components in the PDB

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155 : Summary

Code

155

One-letter code

X

Molecule name

6-[(Z)-AMINO(IMINO)METHYL]-N-(1-ISOPROPYL-3,4-DIHYDROISOQUINOLIN-7-YL)-2-NAPHTHAMIDE

Synonyms

6-[N-(1-ISOPROPYL-3,4-DIHYDRO-7-ISOQUINOLINYL)CARBAMYL]-2-NAPHTHALENECARBOXAMIDINE

Systematic names

ProgramVersionName
ACDLabs 10.04 6-carbamimidoyl-N-[1-(1-methylethyl)-3,4-dihydroisoquinolin-7-yl]naphthalene-2-carboxamide
OpenEye OEToolkits 1.5.0 6-carbamimidoyl-N-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)naphthalene-2-carboxamide

Formula

C24 H24 N4 O

Formal charge

0

Molecular weight

384.474 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c2cc1ccc(C(=[N@H])N)cc1cc2)Nc4ccc3c(C(=NCC3)C(C)C)c4
SMILES CACTVS 3.341 CC(C)C1=NCCc2ccc(NC(=O)c3ccc4cc(ccc4c3)C(N)=N)cc12
SMILES OpenEye OEToolkits 1.5.0 CC(C)C1=NCCc2c1cc(cc2)NC(=O)c3ccc4cc(ccc4c3)C(=N)N
Canonical SMILES CACTVS 3.341 CC(C)C1=NCCc2ccc(NC(=O)c3ccc4cc(ccc4c3)C(N)=N)cc12
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)C1=NCCc2c1cc(cc2)NC(=O)c3ccc4cc(ccc4c3)C(=N)N

IUPAC InChI

InChI=1S/C24H24N4O/c1-14(2)22-21-13-20(8-7-15(21)9-10-27-22)28-24(29)19-6-4-16-11-18(23(25)26)5-3-17(16)12-19/h3-8,11-14H,9-10H2,1-2H3,(H3,25,26)(H,28,29)

IUPAC InChI key

XRHANBWAKSYPEN-UHFFFAOYSA-N
155

wwPDB Information

Atom count

53 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-04-09

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned