Chemical Components in the PDB

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82F : Summary

Code

82F

One-letter code

X

Molecule name

N-[2-[(2S)-2-[(dipropylamino)methyl]piperidin-1-yl]ethyl]-6-oxidanylidene-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-[2-[(2~{S})-2-[(dipropylamino)methyl]piperidin-1-yl]ethyl]-6-oxidanylidene-5~{H}-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide

Formula

C27 H38 N6 O2

Formal charge

0

Molecular weight

478.63 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCN(CCC)C[CH]1CCCCN1CCNC(=O)N2c3ccccc3C(=O)Nc4cccnc24
SMILES OpenEye OEToolkits 2.0.6 CCCN(CCC)CC1CCCCN1CCNC(=O)N2c3ccccc3C(=O)Nc4c2nccc4
Canonical SMILES CACTVS 3.385 CCCN(CCC)C[C@@H]1CCCCN1CCNC(=O)N2c3ccccc3C(=O)Nc4cccnc24
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCN(CCC)C[C@@H]1CCCCN1CCNC(=O)N2c3ccccc3C(=O)Nc4c2nccc4

IUPAC InChI

InChI=1S/C27H38N6O2/c1-3-16-31(17-4-2)20-21-10-7-8-18-32(21)19-15-29-27(35)33-24-13-6-5-11-22(24)26(34)30-23-12-9-14-28-25(23)33/h5-6,9,11-14,21H,3-4,7-8,10,15-20H2,1-2H3,(H,29,35)(H,30,34)/t21-/m0/s1

IUPAC InChI key

MZDYABXXPZNUCT-NRFANRHFSA-N
82F

wwPDB Information

Atom count

73 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-24

Last modified at

2018-11-16

Status

Released

Obsoleted

Not Assigned