Chemical Components in the PDB

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RO1 : Summary

Code

RO1

One-letter code

X

Molecule name

(3S,4AS,8AS)-N-(TERT-BUTYL)-2-[(3S)-3-({3-(METHYLSULFONYL)-N-[(PYRIDIN-3-YLOXY)ACETYL]-L-VALYL}AMINO)-2-OXO-4-PHENYLBUTYL]DECAHYDROISOQUINOLINE-3-CARBOXAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 (3S,4aS,8aS)-N-tert-butyl-2-[(3S)-3-({3-(methylsulfonyl)-N-[(pyridin-3-yloxy)acetyl]-L-valyl}amino)-2-oxo-4-phenylbutyl]decahydroisoquinoline-3-carboxamide
OpenEye OEToolkits 1.5.0 (2S,3S,4aS,8aS)-N-tert-butyl-2-[(3S)-3-[[(2R)-3-methyl-3-methylsulfonyl-2-(2-pyridin-3-yloxyethanoylamino)butanoyl]amino]-2-oxo-4-phenyl-butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

Formula

C37 H53 N5 O7 S

Formal charge

0

Molecular weight

711.911 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(C)C(C)(C)C(NC(=O)COc1cccnc1)C(=O)NC(C(=O)CN3C(C(=O)NC(C)(C)C)CC2CCCCC2C3)Cc4ccccc4
SMILES CACTVS 3.341 CC(C)(C)NC(=O)[CH]1C[CH]2CCCC[CH]2CN1CC(=O)[CH](Cc3ccccc3)NC(=O)[CH](NC(=O)COc4cccnc4)C(C)(C)[S](C)(=O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(=O)C(Cc3ccccc3)NC(=O)C(C(C)(C)S(=O)(=O)C)NC(=O)COc4cccnc4
Canonical SMILES CACTVS 3.341 CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1CC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)COc4cccnc4)C(C)(C)[S](C)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@]1CC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C(C)(C)S(=O)(=O)C)NC(=O)COc4cccnc4

IUPAC InChI

InChI=1S/C37H53N5O7S/c1-36(2,3)41-34(45)30-20-26-15-10-11-16-27(26)22-42(30)23-31(43)29(19-25-13-8-7-9-14-25)39-35(46)33(37(4,5)50(6,47)48)40-32(44)24-49-28-17-12-18-38-21-28/h7-9,12-14,17-18,21,26-27,29-30,33H,10-11,15-16,19-20,22-24H2,1-6H3,(H,39,46)(H,40,44)(H,41,45)/t26-,27+,29-,30-,33+/m0/s1

IUPAC InChI key

NHCWVIKQVTUOGE-HAMVXVSQSA-N
RO1

wwPDB Information

Atom count

103 (50 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-12-07

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned