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- ChemComp-I70: (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrol... -

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Basic information

EntryDatabase: PDB chemical components / ID: I70
NameName: (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

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Chemical information

Composition
Formula: C27H46N6O6 / Number of atoms: 85 / Formula weight: 550.691 / Formal charge: 0
OthersType: non-polymer / PDB classification: HETAIN / Three letter code: I70 / Ideal coordinates details: Corina
History
Create componentSep 16, 2021
Initial releaseMar 9, 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(CC3CCNC3=O)C(O)C(N)=O)N(CC21)C(=O)C(NC(=O)NC(C)(C)C)C(C)(C)C
CACTVS 3.385CC(C)(C)NC(=O)N[CH](C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)C(N)=O)C2(C)C)C(C)(C)C
OpenEye OEToolkits 2.0.7CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)NC(CC3CCNC3=O)C(C(=O)N)O)C

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)C(N)=O)C2(C)C)C(C)(C)C
OpenEye OEToolkits 2.0.7CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](C(=O)N)O)C

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InChI

InChI 1.03InChI=1S/C27H46N6O6/c1-25(2,3)19(31-24(39)32-26(4,5)6)23(38)33-12-14-16(27(14,7)8)17(33)22(37)30-15(18(34)20(28)35)11-13-9-10-29-21(13)36/h13-19,34H,9-12H2,1-8H3,(H2,28,35)(H,29,36)(H,30,37)(H2,31,32,39)/t13-,14-,15-,16-,17-,18+,19+/m0/s1

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InChIKey

InChI 1.03PGHPGMLPXLZINT-UYYZUGKPSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
OpenEye OEToolkits 2.0.7(1~{R},2~{S},5~{S})-~{N}-[(2~{S},3~{R})-4-azanyl-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

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