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- ChemComp-3BC: TERT-BUTYL -

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Basic information

EntryDatabase: PDB chemical components / ID: 3BC
NameName: tert-butyl
Synonyms: N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL)GLYCYL-L-ARGININE-N-PHENYLAMIDE

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Chemical information

Composition
Formula: C38H56N6O8 / Number of atoms: 108 / Formula weight: 724.887 / Formal charge: 0
Others

2fm2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3BC / Model coordinates PDB-ID: 2FM2
History
Create componentJan 20, 2006
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / PubChem / SureChEMBL / ZINC / 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 10.04O=C(N4C(C(=O)NC(C(=O)C(=O)NCC(=O)NC(c1ccccc1)C(=O)N(C)C)CC2CC2)C3C(C)(C3C4)C)C(NC(=O)OC(C)(C)C)C(C)(C)C
CACTVS 3.341CN(C)C(=O)[CH](NC(=O)CNC(=O)C(=O)[CH](CC1CC1)NC(=O)[CH]2[CH]3[CH](CN2C(=O)[CH](NC(=O)OC(C)(C)C)C(C)(C)C)C3(C)C)c4ccccc4
OpenEye OEToolkits 1.5.0CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NC(CC3CC3)C(=O)C(=O)NCC(=O)NC(c4ccccc4)C(=O)N(C)C)C

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SMILES CANONICAL

CACTVS 3.341CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@H](CC1CC1)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C3(C)C)c4ccccc4
OpenEye OEToolkits 1.5.0CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC3CC3)C(=O)C(=O)NCC(=O)N[C@@H](c4ccccc4)C(=O)N(C)C)C

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InChI

InChI 1.03InChI=1S/C38H56N6O8/c1-36(2,3)30(42-35(51)52-37(4,5)6)34(50)44-20-23-26(38(23,7)8)28(44)31(47)40-24(18-21-16-17-21)29(46)32(48)39-19-25(45)41-27(33(49)43(9)10)22-14-12-11-13-15-22/h11-15,21,23-24,26-28,30H,16-20H2,1-10H3,(H,39,48)(H,40,47)(H,41,45)(H,42,51)/t23-,24-,26-,27-,28-,30+/m0/s1

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InChIKey

InChI 1.03WHFNHDUMWYGJDL-WYFABNACSA-N

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SYSTEMATIC NAME

ACDLabs 10.04tert-butyl [(1S)-1-{[(1R,2S,5S)-2-({(1S)-1-(cyclopropylmethyl)-3-[(2-{[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino}-2-oxoethyl)amino]-2,3-dioxopropyl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hex-3-yl]carbonyl}-2,2-dimethylpropyl]carbamate
OpenEye OEToolkits 1.5.0tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-cyclopropyl-4-[[2-[[(1S)-2-dimethylamino-2-oxo-1-phenyl-ethyl]amino]-2-oxo-ethyl]amino]-3,4-dioxo-butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxo-butan-2-yl]carbamate

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PDB entries

Showing all 1 items

PDB-2fm2:
HCV NS3-4A protease domain complexed with a ketoamide inhibitor, SCH446211

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