Chemical Components in the PDB

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HFU : Summary

Code

HFU

One-letter code

X

Molecule name

5-(1-naphthoyl)-11-methyl-8-((methylsulfonyl)methyl)-4,5-dihydro-2,3a1,5-triazadibenzo[cd,h]azulen-1(2H)-one

Systematic names

Not Assigned

Formula

C28 H23 N3 O4 S

Formal charge

0

Molecular weight

497.565 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1cc2n3C(=CNC(=O)c13)CN(C(=O)c4cccc5ccccc45)c6ccc(C[S](C)(=O)=O)cc26
SMILES OpenEye OEToolkits 2.0.7 Cc1cc-2n3c1C(=O)NC=C3CN(c4c2cc(cc4)CS(=O)(=O)C)C(=O)c5cccc6c5cccc6
Canonical SMILES CACTVS 3.385 Cc1cc2n3C(=CNC(=O)c13)CN(C(=O)c4cccc5ccccc45)c6ccc(C[S](C)(=O)=O)cc26
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc-2n3c1C(=O)NC=C3CN(c4c2cc(cc4)CS(=O)(=O)C)C(=O)c5cccc6c5cccc6

IUPAC InChI

InChI=1S/C28H23N3O4S/c1-17-12-25-23-13-18(16-36(2,34)35)10-11-24(23)30(15-20-14-29-27(32)26(17)31(20)25)28(33)22-9-5-7-19-6-3-4-8-21(19)22/h3-14H,15-16H2,1-2H3,(H,29,32)

IUPAC InChI key

SVWVGWHDUPYUFQ-UHFFFAOYSA-N
HFU

wwPDB Information

Atom count

59 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-01-05

Last modified at

2021-12-17

Status

Released

Obsoleted

Not Assigned