Chemical Components in the PDB

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1AQ : Summary

Code

1AQ

One-letter code

X

Molecule name

(3S,7R,8aR)-2-{(2S)-2-(4,4-difluorocyclohexyl)-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxyoctahydropyrrolo[1,2-a]pyrazine-3-carboxamide

Systematic names

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

Formula

C31 H45 F2 N5 O5

Formal charge

0

Molecular weight

605.716 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC1(F)CCC(CC1)C(NC(=O)C(NC)C)C(=O)N2CC5N(CC2C(=O)NC3c4c(OCC3)cccc4)CC(OCC)C5
SMILES CACTVS 3.385 CCO[CH]1C[CH]2CN([CH](CN2C1)C(=O)N[CH]3CCOc4ccccc34)C(=O)[CH](NC(=O)[CH](C)NC)C5CCC(F)(F)CC5
SMILES OpenEye OEToolkits 1.7.6 CCOC1CC2CN(C(CN2C1)C(=O)NC3CCOc4c3cccc4)C(=O)C(C5CCC(CC5)(F)F)NC(=O)C(C)NC
Canonical SMILES CACTVS 3.385 CCO[C@@H]1C[C@@H]2CN([C@@H](CN2C1)C(=O)N[C@@H]3CCOc4ccccc34)C(=O)[C@@H](NC(=O)[C@H](C)NC)C5CCC(F)(F)CC5
Canonical SMILES OpenEye OEToolkits 1.7.6 CCO[C@@H]1C[C@@H]2CN([C@@H](CN2C1)C(=O)N[C@@H]3CCOc4c3cccc4)C(=O)[C@H](C5CCC(CC5)(F)F)NC(=O)[C@H](C)NC

IUPAC InChI

InChI=1S/C31H45F2N5O5/c1-4-42-22-15-21-16-38(30(41)27(36-28(39)19(2)34-3)20-9-12-31(32,33)13-10-20)25(18-37(21)17-22)29(40)35-24-11-14-43-26-8-6-5-7-23(24)26/h5-8,19-22,24-25,27,34H,4,9-18H2,1-3H3,(H,35,40)(H,36,39)/t19-,21+,22+,24+,25-,27-/m0/s1

IUPAC InChI key

WQLHYSFOEZZZDD-QAPMSZJWSA-N

Has sub-components

MAA , 1Y2 , 1Y3 , 1XY
1AQ

wwPDB Information

Atom count

88 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-11-16

Last modified at

2013-07-30

Status

Released

Obsoleted

Not Assigned