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- ChemComp-D81: S-{(2S)-2-[(1-tert-butoxyethenyl)amino]-3-phenylpropyl}-N~2~-cycl... -

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Basic information

EntryDatabase: PDB chemical components / ID: D81
NameName: S-{(2S)-2-[(1-tert-butoxyethenyl)amino]-3-phenylpropyl}-N~2~-cyclopentyl-N-[(pyridin-3-yl)methyl]-L-cysteinamide

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Chemical information

Composition
Formula: C29H42N4O2S / Number of atoms: 78 / Formula weight: 510.734 / Formal charge: 0
Others

6bd8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D81 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6BD8
History
Create componentOct 23, 2017
Modify nameOct 30, 2017
Initial releaseDec 13, 2017
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01C(C(=O)NCc1cccnc1)(CSCC(Cc2ccccc2)N\C(=C)OC(C)(C)C)NC3CCCC3
CACTVS 3.385CC(C)(C)OC(=C)N[CH](CSC[CH](NC1CCCC1)C(=O)NCc2cccnc2)Cc3ccccc3
OpenEye OEToolkits 2.0.6CC(C)(C)OC(=C)NC(Cc1ccccc1)CSCC(C(=O)NCc2cccnc2)NC3CCCC3

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)OC(=C)N[C@H](CSC[C@H](NC1CCCC1)C(=O)NCc2cccnc2)Cc3ccccc3
OpenEye OEToolkits 2.0.6CC(C)(C)OC(=C)N[C@@H](Cc1ccccc1)CSC[C@@H](C(=O)NCc2cccnc2)NC3CCCC3

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InChI

InChI 1.03InChI=1S/C29H42N4O2S/c1-22(35-29(2,3)4)32-26(17-23-11-6-5-7-12-23)20-36-21-27(33-25-14-8-9-15-25)28(34)31-19-24-13-10-16-30-18-24/h5-7,10-13,16,18,25-27,32-33H,1,8-9,14-15,17,19-21H2,2-4H3,(H,31,34)/t26-,27-/m0/s1

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InChIKey

InChI 1.03XSOXMZJIQQXOTI-SVBPBHIXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01S-{(2S)-2-[(1-tert-butoxyethenyl)amino]-3-phenylpropyl}-N~2~-cyclopentyl-N-[(pyridin-3-yl)methyl]-L-cysteinamide
OpenEye OEToolkits 2.0.6(2~{R})-2-(cyclopentylamino)-3-[(2~{S})-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]-3-phenyl-propyl]sulfanyl-~{N}-(pyridin-3-ylmethyl)propanamide

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PDB entries

Showing all 1 items

PDB-6bd8:
Crystal structure of human CYP3A4 bound to an inhibitor

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