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- ChemComp-UMM: tert-butyl [(2S)-1-{[(3S,17S)-2,16-dioxo-10,15-dioxa-1,21-diazatr... -

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Basic information

EntryDatabase: PDB chemical components / ID: UMM
NameName: tert-butyl [(2S)-1-{[(3S,17S)-2,16-dioxo-10,15-dioxa-1,21-diazatricyclo[15.3.1.1~5,9~]docosa-5(22),6,8-trien-3-yl]amino}-3-methyl-1-oxobutan-2-yl]carbamate

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Chemical information

Composition
Formula: C28H42N4O7 / Number of atoms: 81 / Formula weight: 546.656 / Formal charge: 0
Others

6x3y

Type: non-polymer / PDB classification: HETAIN / Three letter code: UMM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6X3Y
History
Create componentMay 22, 2020
Initial releaseJun 24, 2020
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 12.01CC(C)(OC(NC(C(=O)NC3Cc1cccc(c1)OCCCCOC(=O)C2CCCN(N2)C3=O)C(C)C)=O)C
CACTVS 3.385CC(C)[CH](NC(=O)OC(C)(C)C)C(=O)N[CH]1Cc2cccc(OCCCCOC(=O)[CH]3CCC[N](N3)C1=O)c2
OpenEye OEToolkits 2.0.7CC(C)C(C(=O)NC1Cc2cccc(c2)OCCCCOC(=O)C3CCCN(C1=O)N3)NC(=O)OC(C)(C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]1Cc2cccc(OCCCCOC(=O)[C@@H]3CCC[N@@](N3)C1=O)c2
OpenEye OEToolkits 2.0.7CC(C)[C@@H](C(=O)N[C@H]1Cc2cccc(c2)OCCCCOC(=O)[C@@H]3CCCN(C1=O)N3)NC(=O)OC(C)(C)C

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InChI

InChI 1.03InChI=1S/C28H42N4O7/c1-18(2)23(30-27(36)39-28(3,4)5)24(33)29-22-17-19-10-8-11-20(16-19)37-14-6-7-15-38-26(35)21-12-9-13-32(31-21)25(22)34/h8,10-11,16,18,21-23,31H,6-7,9,12-15,17H2,1-5H3,(H,29,33)(H,30,36)/t21-,22-,23-/m0/s1

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InChIKey

InChI 1.03BZQRBTRFLXZFDJ-VABKMULXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01tert-butyl [(2S)-1-{[(3S,17S)-2,16-dioxo-10,15-dioxa-1,21-diazatricyclo[15.3.1.1~5,9~]docosa-5(22),6,8-trien-3-yl]amino}-3-methyl-1-oxobutan-2-yl]carbamate
OpenEye OEToolkits 2.0.7~{tert}-butyl ~{N}-[(2~{S})-1-[[(3~{S},17~{S})-2,16-bis(oxidanylidene)-10,15-dioxa-1,21-diazatricyclo[15.3.1.1^{5,9}]docosa-5,7,9(22)-trien-3-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]carbamate

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PDB entries

Showing all 2 items

PDB-6x3y:
Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors

PDB-6x4m:
Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: tert-butyl [(2S)-1-{[(3S,17S)-2,16-dioxo-10,15-dioxa-1,21-diazatricyclo[15.3.1.1~5,9~]docosa-5(22),6,8-trien-3-yl]amino}-3-methyl-1-oxobutan-2-yl]carbamate (compound 3)

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