Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

MB5 : Summary

Code

MB5

One-letter code

X

Molecule name

(5aS,12aS,13aS)-9-chloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (5aS,12aS,13aS)-9-chloro-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 H24 Cl N3 O

Formal charge

0

Molecular weight

369.888 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N2C(=O)C61CCCN1CC23C(C(c5c(C3)c4c(cc(cc4)Cl)n5)(C)C)C6
SMILES CACTVS 3.385 CC1(C)[CH]2C[C]34CCCN3C[C]2(Cc5c6ccc(Cl)cc6[nH]c15)NC4=O
SMILES OpenEye OEToolkits 2.0.6 CC1(c2c(c3ccc(cc3[nH]2)Cl)CC45C1CC6(CCCN6C4)C(=O)N5)C
Canonical SMILES CACTVS 3.385 CC1(C)[C@@H]2C[C@]34CCCN3C[C@@]2(Cc5c6ccc(Cl)cc6[nH]c15)NC4=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC1(c2c(c3ccc(cc3[nH]2)Cl)C[C@]45[C@H]1C[C@@]6(CCCN6C4)C(=O)N5)C

IUPAC InChI

InChI=1S/C21H24ClN3O/c1-19(2)16-10-21-6-3-7-25(21)11-20(16,24-18(21)26)9-14-13-5-4-12(22)8-15(13)23-17(14)19/h4-5,8,16,23H,3,6-7,9-11H2,1-2H3,(H,24,26)/t16-,20+,21-/m0/s1

IUPAC InChI key

DXPVAKSJZFQGSS-DQLDELGASA-N
MB5

wwPDB Information

Atom count

50 (26 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