Chemical Components in the PDB

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1BG : Summary

Code

1BG

One-letter code

X

Molecule name

(3S,8aR)-2-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S,8aR)-2-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide
OpenEye OEToolkits 1.7.6 (3S,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]ethanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide

Formula

C30 H45 N5 O3

Formal charge

0

Molecular weight

523.71 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(C(=O)N2CC1N(CCC1)CC2C(=O)NC4c3ccccc3CCC4)C5CCCCC5)C(NC)C
SMILES CACTVS 3.385 CN[CH](C)C(=O)N[CH](C1CCCCC1)C(=O)N2C[CH]3CCCN3C[CH]2C(=O)N[CH]4CCCc5ccccc45
SMILES OpenEye OEToolkits 1.7.6 CC(C(=O)NC(C1CCCCC1)C(=O)N2CC3CCCN3CC2C(=O)NC4CCCc5c4cccc5)NC
Canonical SMILES CACTVS 3.385 CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H]3CCCN3C[C@H]2C(=O)N[C@@H]4CCCc5ccccc45
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H]3CCCN3C[C@H]2C(=O)N[C@@H]4CCCc5c4cccc5)NC

IUPAC InChI

InChI=1S/C30H45N5O3/c1-20(31-2)28(36)33-27(22-11-4-3-5-12-22)30(38)35-18-23-14-9-17-34(23)19-26(35)29(37)32-25-16-8-13-21-10-6-7-15-24(21)25/h6-7,10,15,20,22-23,25-27,31H,3-5,8-9,11-14,16-19H2,1-2H3,(H,32,37)(H,33,36)/t20-,23+,25+,26-,27-/m0/s1

IUPAC InChI key

STMKHYWFPMLFAV-PWZZVKMOSA-N

Has sub-components

MAA , CHG , 1Y4 , 1Y5
1BG

wwPDB Information

Atom count

83 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-11-26

Last modified at

2013-07-31

Status

Released

Obsoleted

Not Assigned