Chemical Components in the PDB

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419 : Summary

Code

419

One-letter code

X

Molecule name

N-[(3aR,6S,6aS)-1-(N-methyl-L-alanyl-3-methyl-L-valyl)octahydrocyclopenta[b]pyrrol-6-yl]-2,2-diphenylacetamide

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(3aR,6S,6aS)-1-(N-methyl-L-alanyl-3-methyl-L-valyl)octahydrocyclopenta[b]pyrrol-6-yl]-2,2-diphenylacetamide
OpenEye OEToolkits 1.5.0 (2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-(2,2-diphenylethanoylamino)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3,3-dimethyl-1-oxo-butan-2-yl]-2-methylamino-propanamide

Formula

C31 H42 N4 O3

Formal charge

0

Molecular weight

518.69 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC(C(=O)N4C3C(NC(=O)C(c1ccccc1)c2ccccc2)CCC3CC4)C(C)(C)C)C(NC)C
SMILES CACTVS 3.341 CN[CH](C)C(=O)N[CH](C(=O)N1CC[CH]2CC[CH](NC(=O)C(c3ccccc3)c4ccccc4)[CH]12)C(C)(C)C
SMILES OpenEye OEToolkits 1.5.0 CC(C(=O)NC(C(=O)N1CCC2C1C(CC2)NC(=O)C(c3ccccc3)c4ccccc4)C(C)(C)C)NC
Canonical SMILES CACTVS 3.341 CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)C(c3ccccc3)c4ccccc4)[C@@H]12)C(C)(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H](C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@H](CC2)NC(=O)C(c3ccccc3)c4ccccc4)C(C)(C)C)NC

IUPAC InChI

InChI=1S/C31H42N4O3/c1-20(32-5)28(36)34-27(31(2,3)4)30(38)35-19-18-23-16-17-24(26(23)35)33-29(37)25(21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-15,20,23-27,32H,16-19H2,1-5H3,(H,33,37)(H,34,36)/t20-,23+,24-,26-,27+/m0/s1

IUPAC InChI key

BGWQMUKSEXDJIL-PCVPZPMISA-N
419

wwPDB Information

Atom count

80 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-11-12

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned