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- ChemComp-82Z: [(5S,6E,8S,9S,12R,13E,15E)-21-chloranyl-12,20-dimethoxy-6,8,16-tr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 82Z
NameName: [(5S,6E,8S,9S,12R,13E,15E)-21-chloranyl-12,20-dimethoxy-6,8,16-trimethyl-5-oxidanyl-3,11-bis(oxidanylidene)-2-azabicyclo[16.3.1]docosa-1(21),6,13,15,18(22),19-hexaen-9-yl] carbamate

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Chemical information

Composition
Formula: C27H35ClN2O7 / Number of atoms: 72 / Formula weight: 535.029 / Formal charge: 0
Others

7vyp

Type: non-polymer / PDB classification: HETAIN / Three letter code: 82Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7VYP
History
Create componentNov 18, 2021
Initial releaseNov 16, 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

CACTVS 3.385CO[CH]1C=CC=C(C)Cc2cc(NC(=O)C[CH](O)C(=C[CH](C)[CH](CC1=O)OC(N)=O)C)c(Cl)c(OC)c2
OpenEye OEToolkits 2.0.7CC1C=C(C(CC(=O)Nc2cc(cc(c2Cl)OC)CC(=CC=CC(C(=O)CC1OC(=O)N)OC)C)O)C

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SMILES CANONICAL

CACTVS 3.385CO[C@@H]1\C=C\C=C(/C)Cc2cc(NC(=O)C[C@H](O)\C(=C\[C@H](C)[C@H](CC1=O)OC(N)=O)C)c(Cl)c(OC)c2
OpenEye OEToolkits 2.0.7C[C@H]1/C=C(/[C@H](CC(=O)Nc2cc(cc(c2Cl)OC)C/C(=C/C=C/[C@H](C(=O)C[C@@H]1OC(=O)N)OC)/C)O)\C

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InChI

InChI 1.03InChI=1S/C27H35ClN2O7/c1-15-7-6-8-22(35-4)21(32)13-23(37-27(29)34)17(3)10-16(2)20(31)14-25(33)30-19-11-18(9-15)12-24(36-5)26(19)28/h6-8,10-12,17,20,22-23,31H,9,13-14H2,1-5H3,(H2,29,34)(H,30,33)/b8-6?,15-7+,16-10+/t17-,20-,22+,23-/m0/s1

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InChIKey

InChI 1.03ZVEKPDFJWUKDJA-RWGYLTEZSA-N

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PDB entries

Showing all 1 items

PDB-7vyp:
The structure of GdmN complex with the natural tetrahedral intermediate, carbamoylated derivative, and AMP

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