Chemical Components in the PDB

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JPU : Summary

Code

JPU

One-letter code

X

Molecule name

(5R)-1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine

Systematic names

ProgramVersionName
ACDLabs 12.01 (5R)-1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine
OpenEye OEToolkits 2.0.7 (5~{R})-1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-4-methyl-5~{H}-2,3-benzodiazepine

Formula

C22 H26 N2 O4

Formal charge

0

Molecular weight

382.453 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 COc1ccc(cc1OC)C1=NN=C(C)C(CC)c2cc(OC)c(cc21)OC
SMILES CACTVS 3.385 CC[CH]1C(=NN=C(c2ccc(OC)c(OC)c2)c3cc(OC)c(OC)cc13)C
SMILES OpenEye OEToolkits 2.0.7 CCC1c2cc(c(cc2C(=NN=C1C)c3ccc(c(c3)OC)OC)OC)OC
Canonical SMILES CACTVS 3.385 CC[C@H]1C(=NN=C(c2ccc(OC)c(OC)c2)c3cc(OC)c(OC)cc13)C
Canonical SMILES OpenEye OEToolkits 2.0.7 CC[C@@H]1c2cc(c(cc2C(=NN=C1C)c3ccc(c(c3)OC)OC)OC)OC

IUPAC InChI

InChI=1S/C22H26N2O4/c1-7-15-13(2)23-24-22(14-8-9-18(25-3)19(10-14)26-4)17-12-21(28-6)20(27-5)11-16(15)17/h8-12,15H,7H2,1-6H3

IUPAC InChI key

RUJBDQSFYCKFAA-UHFFFAOYSA-N
JPU

wwPDB Information

Atom count

54 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-01

Last modified at

2022-10-07

Status

Released

Obsoleted

Not Assigned