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PM7 : Summary

Code

PM7

One-letter code

X

Molecule name

(5aS,12aS,13aS)-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one

Synonyms

premalbrancheamide E

Systematic names

ProgramVersionName
ACDLabs 12.01 (5aS,12aS,13aS)-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one

Formula

C21 H25 N3 O

Formal charge

0

Molecular weight

335.443 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N2C(=O)C61CCCN1CC23C(C(c5c(C3)c4c(cccc4)n5)(C)C)C6
SMILES CACTVS 3.385 CC1(C)[CH]2C[C]34CCCN3C[C]2(Cc5c1[nH]c6ccccc56)NC4=O
SMILES OpenEye OEToolkits 2.0.6 CC1(c2c(c3ccccc3[nH]2)CC45C1CC6(CCCN6C4)C(=O)N5)C
Canonical SMILES CACTVS 3.385 CC1(C)[C@@H]2C[C@]34CCCN3C[C@@]2(Cc5c1[nH]c6ccccc56)NC4=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC1(c2c(c3ccccc3[nH]2)C[C@]45[C@H]1C[C@@]6(CCCN6C4)C(=O)N5)C

IUPAC InChI

InChI=1S/C21H25N3O/c1-19(2)16-11-21-8-5-9-24(21)12-20(16,23-18(21)25)10-14-13-6-3-4-7-15(13)22-17(14)19/h3-4,6-7,16,22H,5,8-12H2,1-2H3,(H,23,25)/t16-,20+,21-/m0/s1

IUPAC InChI key

LBTZXCFDJFHPMI-DQLDELGASA-N
PM7

wwPDB Information

Atom count

50 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-17

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned