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348 : Summary

Code

348

One-letter code

X

Molecule name

4-[(1R,3AS,4R,8AS,8BR)-1-ISOPROPYL-2-(4-METHOXYBENZYL)-3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZENECARBOXIMIDAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-[(1R,3aS,4R,8aS,8bR)-2-(4-methoxybenzyl)-1-(1-methylethyl)-3-oxodecahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide
OpenEye OEToolkits 1.5.0 4-[(1R,3aS,4R,5S,8aS,8bR)-2-[(4-methoxyphenyl)methyl]-3-oxo-1-propan-2-yl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[4,3-a]pyrrolizin-4-yl]benzenecarboximidamide

Formula

C27 H34 N4 O2

Formal charge

0

Molecular weight

446.584 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C3N(C(C4C1N(CCC1)C(c2ccc(C(=[N@H])N)cc2)C34)C(C)C)Cc5ccc(OC)cc5
SMILES CACTVS 3.341 COc1ccc(CN2[CH](C(C)C)[CH]3[CH]4CCCN4[CH]([CH]3C2=O)c5ccc(cc5)C(N)=N)cc1
SMILES OpenEye OEToolkits 1.5.0 [H]N=C(c1ccc(cc1)C2C3C(C4N2CCC4)C(N(C3=O)Cc5ccc(cc5)OC)C(C)C)N
Canonical SMILES CACTVS 3.341 COc1ccc(CN2[C@H](C(C)C)[C@H]3[C@@H]4CCCN4[C@H]([C@H]3C2=O)c5ccc(cc5)C(N)=N)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 [H]/N=C(\c1ccc(cc1)[C@H]2[C@@H]3[C@H]([C@H]4[N@@]2CCC4)[C@H](N(C3=O)Cc5ccc(cc5)OC)C(C)C)/N

IUPAC InChI

InChI=1S/C27H34N4O2/c1-16(2)24-22-21-5-4-14-30(21)25(18-8-10-19(11-9-18)26(28)29)23(22)27(32)31(24)15-17-6-12-20(33-3)13-7-17/h6-13,16,21-25H,4-5,14-15H2,1-3H3,(H3,28,29)/t21-,22-,23-,24+,25-/m0/s1

IUPAC InChI key

XETNTDPUFDNJKX-BDUWWWMKSA-N
348

wwPDB Information

Atom count

67 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-02-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned