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- ChemComp-UOG: (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(propan-2-yl)-15-ox... -

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Basic information

EntryDatabase: PDB chemical components / ID: UOG
NameName: (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(propan-2-yl)-15-oxa-3,9,12,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone

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Chemical information

Composition
Formula: C30H39N5O5 / Number of atoms: 79 / Formula weight: 549.661 / Formal charge: 0
Others

6x4p

Type: non-polymer / PDB classification: HETAIN / Three letter code: UOG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6X4P
History
Create componentMay 26, 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 12.01C1(NC(C)c4ccc3c(cc(C=CC(C(=O)OC(C(NC(C(N2CCCC1N2)=O)C)=O)C(C)C)(C)C)cc3)n4)=O
CACTVS 3.385CC(C)[CH]1OC(=O)C(C)(C)C=Cc2ccc3ccc(nc3c2)[CH](C)NC(=O)[CH]4CCC[N](N4)C(=O)[CH](C)NC1=O
OpenEye OEToolkits 2.0.7CC1c2ccc3ccc(cc3n2)C=CC(C(=O)OC(C(=O)NC(C(=O)N4CCCC(N4)C(=O)N1)C)C(C)C)(C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@@H]1OC(=O)C(C)(C)\C=C\c2ccc3ccc(nc3c2)[C@@H](C)NC(=O)[C@@H]4CCC[N@@](N4)C(=O)[C@H](C)NC1=O
OpenEye OEToolkits 2.0.7C[C@@H]1c2ccc3ccc(cc3n2)/C=C/C(C(=O)O[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H](N4)C(=O)N1)C)C(C)C)(C)C

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InChI

InChI 1.03InChI=1S/C30H39N5O5/c1-17(2)25-27(37)32-19(4)28(38)35-15-7-8-23(34-35)26(36)31-18(3)22-12-11-21-10-9-20(16-24(21)33-22)13-14-30(5,6)29(39)40-25/h9-14,16-19,23,25,34H,7-8,15H2,1-6H3,(H,31,36)(H,32,37)/b14-13+/t18-,19+,23+,25+/m1/s1

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InChIKey

InChI 1.03YVBYTKCYPFMUBG-FFZLYJDLSA-N

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PDB entries

Showing all 1 items

PDB-6x4p:
Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(propan-2-yl)-15-oxa-3,9,12,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone (compound 28)

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