Chemical Components in the PDB

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B7E : Summary

Code

B7E

One-letter code

X

Molecule name

compound 28

Systematic names

Not Assigned

Formula

C22 H26 N4 O2

Formal charge

0

Molecular weight

378.467 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CO[CH]1CC[C]2(C[CH]1C)Cc3ccc(cc3[C]24COC(=N4)N)c5cncnc5
SMILES OpenEye OEToolkits 2.0.6 CC1CC2(CCC1OC)Cc3ccc(cc3C24COC(=N4)N)c5cncnc5
Canonical SMILES CACTVS 3.385 CO[C@H]1CC[C@]2(C[C@@H]1C)Cc3ccc(cc3[C@@]24COC(=N4)N)c5cncnc5
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H]1C[C@@]2(CC[C@@H]1OC)Cc3ccc(cc3[C@@]24COC(=N4)N)c5cncnc5

IUPAC InChI

InChI=1S/C22H26N4O2/c1-14-8-21(6-5-19(14)27-2)9-16-4-3-15(17-10-24-13-25-11-17)7-18(16)22(21)12-28-20(23)26-22/h3-4,7,10-11,13-14,19H,5-6,8-9,12H2,1-2H3,(H2,23,26)/t14-,19-,21-,22-/m0/s1

IUPAC InChI key

LNZBKHMXPFCMOB-GLYDZZHWSA-N
B7E

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

2017-09-20

Last modified at

2018-04-13

Status

Released

Obsoleted

Not Assigned