Chemical Components in the PDB

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LDQ : Summary

Code

LDQ

One-letter code

X

Molecule name

Hosieine

Systematic names

Not Assigned

Formula

C15 H20 N2 O

Formal charge

0

Molecular weight

244.332 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH]1C[CH]2[CH]3CN4C(=O)C=CC=C4[CH](CN2C)[CH]13
SMILES OpenEye OEToolkits 2.0.7 CC1CC2C3C1C(CN2C)C4=CC=CC(=O)N4C3
Canonical SMILES CACTVS 3.385 C[C@@H]1C[C@@H]2[C@H]3CN4C(=O)C=CC=C4[C@@H](CN2C)[C@@H]13
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H]1C[C@@H]2[C@@H]3[C@H]1[C@H](CN2C)C4=CC=CC(=O)N4C3

IUPAC InChI

InChI=1S/C15H20N2O/c1-9-6-13-11-8-17-12(4-3-5-14(17)18)10(15(9)11)7-16(13)2/h3-5,9-11,13,15H,6-8H2,1-2H3/t9-,10-,11-,13-,15-/m1/s1

IUPAC InChI key

PDPSDBUFNKLMBE-FPVNZWGXSA-N
LDQ

wwPDB Information

Atom count

38 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-08-05

Last modified at

2020-08-21

Status

Released

Obsoleted

Not Assigned