Chemical Components in the PDB

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J36 : Summary

Code

J36

One-letter code

X

Molecule name

Parvine

Systematic names

Not Assigned

Formula

C18 H13 N3 O

Formal charge

0

Molecular weight

287.315 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=C1N2CCc3c([nH]c4ccccc34)C2=Cc5ccncc15
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c3c([nH]2)C4=Cc5ccncc5C(=O)N4CC3
Canonical SMILES CACTVS 3.385 O=C1N2CCc3c([nH]c4ccccc34)C2=Cc5ccncc15
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c3c([nH]2)C4=Cc5ccncc5C(=O)N4CC3

IUPAC InChI

InChI=1S/C18H13N3O/c22-18-14-10-19-7-5-11(14)9-16-17-13(6-8-21(16)18)12-3-1-2-4-15(12)20-17/h1-5,7,9-10,20H,6,8H2

IUPAC InChI key

BGFQUYBVDVRJSP-UHFFFAOYSA-N
J36

wwPDB Information

Atom count

35 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-03-26

Last modified at

2021-09-24

Status

Released

Obsoleted

Not Assigned