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- ChemComp-9I7: (1R,2S,5S)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 9I7
Status

4WI

Status: Obsoleted / Replaced by: 4WI
NameName: (1R,2S,5S)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

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Chemical information

Composition
Formula: C23H34F3N5O4 / Number of atoms: 69 / Formula weight: 501.542 / Formal charge: 0
Others

7si9

Type: non-polymer / PDB classification: HETAIN / Three letter code: 9I7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7SI9
History
Create componentOct 13, 2021
Initial releaseOct 20, 2021
Obsolete componentDec 15, 2021
Other modificationFeb 8, 2022
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

ACDLabs 12.01CC1(C)C2C(C(=O)NC(C=N)CC3CCNC3=O)N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C
CACTVS 3.385CC(C)(C)[CH](NC(=O)C(F)(F)F)C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](C[CH]3CCNC3=O)C=N)C2(C)C
OpenEye OEToolkits 2.0.7CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)C(F)(F)F)C(=O)NC(CC3CCNC3=O)C=N)C

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=N)C2(C)C
OpenEye OEToolkits 2.0.7[H]/N=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@@H]3[C@@H](C3(C)C)CN2C(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C23H34F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32/h9,11-16,27H,6-8,10H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/b27-9-/t11-,12-,13-,14-,15-,16+/m0/s1

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InChIKey

InChI 1.03WDVIRQQKRMIXGS-UADFFXAFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2S,5S)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
OpenEye OEToolkits 2.0.7(1~{R},2~{S},5~{S})-~{N}-[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-[(2~{S})-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

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