Chemical Components in the PDB

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N3L : Summary

Code

N3L

One-letter code

X

Molecule name

Penicimutamide E

Systematic names

ProgramVersionName
ACDLabs 12.01 (4R,5aS,12aR,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 CC1(C)C2CC34CCCN4CC2(NC3=O)Cc2c3ccccc3[NH]c21
SMILES CACTVS 3.385 CC1(C)[CH]2C[C]34CCCN3C[C]2(Cc5c1[nH]c6ccccc56)NC4=O
SMILES OpenEye OEToolkits 2.0.7 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 2.0.7 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+/m1/s1

IUPAC InChI key

LBTZXCFDJFHPMI-HBGVWJBISA-N
N3L

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

2022-03-23

Last modified at

2023-02-17

Status

Released

Obsoleted

Not Assigned