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- ChemComp-G13: N-[(3aR,6S,6aS)-1-(N-methyl-L-alanyl-3-methyl-L-valyl)octahydrocy... -

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Basic information

EntryDatabase: PDB chemical components / ID: G13
NameName: N-[(3aR,6S,6aS)-1-(N-methyl-L-alanyl-3-methyl-L-valyl)octahydrocyclopenta[b]pyrrol-6-yl]naphthalene-1-carboxamide

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Chemical information

Composition
Formula: C28H38N4O3 / Number of atoms: 73 / Formula weight: 478.626 / Formal charge: 0
Others

3f7i

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G13 / Model coordinates PDB-ID: 3F7I
History
Create componentNov 12, 2008
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CN[CH](C)C(=O)N[CH](C(=O)N1CC[CH]2CC[CH](NC(=O)c3cccc4ccccc34)[CH]12)C(C)(C)C
OpenEye OEToolkits 1.7.5CC(C(=O)NC(C(=O)N1CCC2C1C(CC2)NC(=O)c3cccc4c3cccc4)C(C)(C)C)NC

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SMILES CANONICAL

CACTVS 3.385CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3cccc4ccccc34)[C@@H]12)C(C)(C)C
OpenEye OEToolkits 1.7.5C[C@@H](C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@H](CC2)NC(=O)c3cccc4c3cccc4)C(C)(C)C)NC

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InChI

InChI 1.03InChI=1S/C28H38N4O3/c1-17(29-5)25(33)31-24(28(2,3)4)27(35)32-16-15-19-13-14-22(23(19)32)30-26(34)21-12-8-10-18-9-6-7-11-20(18)21/h6-12,17,19,22-24,29H,13-16H2,1-5H3,(H,30,34)(H,31,33)/t17-,19+,22-,23-,24+/m0/s1

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InChIKey

InChI 1.03FTXKVJPIFDKIID-YBAXTEPTSA-N

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PDB entries

Showing all 1 items

PDB-3f7i:
Structure of an ML-IAP/XIAP chimera bound to a peptidomimetic

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