Chemical Components in the PDB

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9Z1 : Summary

Code

9Z1

One-letter code

X

Molecule name

(3E,7aR,12aS)-6-hydroxy-3-[(1H-imidazol-4-yl)methylidene]-12-methoxy-7a-(2-methylbut-3-en-2-yl)-7a,12-dihydro-1H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione

Synonyms

Meleagrin

Systematic names

ProgramVersionName
ACDLabs 12.01 (3E,7aR,12aS)-6-hydroxy-3-[(1H-imidazol-4-yl)methylidene]-12-methoxy-7a-(2-methylbut-3-en-2-yl)-7a,12-dihydro-1H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione

Formula

C23 H23 N5 O4

Formal charge

0

Molecular weight

433.46 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)(C35C2(NC(\C(=C/c1cncn1)N2C(C(=C3)O)=O)=O)N(c4ccccc45)OC)/C=C
SMILES CACTVS 3.385 CON1c2ccccc2[C]3(C=C(O)C(=O)N4C(=Cc5c[nH]cn5)C(=O)N[C]134)C(C)(C)C=C
SMILES OpenEye OEToolkits 2.0.6 CC(C)(C=C)C12C=C(C(=O)N3C1(NC(=O)C3=Cc4c[nH]cn4)N(c5c2cccc5)OC)O
Canonical SMILES CACTVS 3.385 CON1c2ccccc2[C@@]3(C=C(O)C(=O)N4C(=C/c5c[nH]cn5)/C(=O)N[C@@]134)C(C)(C)C=C
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)(C=C)[C@@]12C=C(C(=O)N\3[C@]1(NC(=O)/C3=C\c4c[nH]cn4)N(c5c2cccc5)OC)O

IUPAC InChI

InChI=1S/C23H23N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-13,29H,1H2,2-4H3,(H,24,25)(H,26,30)/b17-10+/t22-,23-/m0/s1

IUPAC InChI key

JTJJJLSLKZFEPJ-ZAYCRUKZSA-N
9Z1

wwPDB Information

Atom count

55 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-06-27

Last modified at

2018-06-22

Status

Released

Obsoleted

Not Assigned