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- ChemComp-83Z: (5~{S},6~{E},8~{S},9~{S},12~{R},15~{E})-21-chloranyl-12,20-dimeth... -

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Basic information

EntryDatabase: PDB chemical components / ID: 83Z
NameName: (5~{S},6~{E},8~{S},9~{S},12~{R},15~{E})-21-chloranyl-12,20-dimethoxy-6,8,16-trimethyl-5,9-bis(oxidanyl)-2-azabicyclo[16.3.1]docosa-1(21),6,15,18(22),19-pentaene-3,11-dione

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Chemical information

Composition
Formula: C26H34ClNO6 / Number of atoms: 68 / Formula weight: 492.004 / Formal charge: 0
Others

7vzn

Type: non-polymer / PDB classification: HETAIN / Three letter code: 83Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7VZN
History
Create componentNov 22, 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](O)CC1=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)CC1O)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](O)CC1=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]1O)OC)/C)O)\C

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InChI

InChI 1.03InChI=1S/C26H34ClNO6/c1-15-7-6-8-23(33-4)22(31)13-20(29)16(2)10-17(3)21(30)14-25(32)28-19-11-18(9-15)12-24(34-5)26(19)27/h6-8,10-12,16,20-21,23,29-30H,9,13-14H2,1-5H3,(H,28,32)/b8-6?,15-7+,17-10+/t16-,20-,21-,23+/m0/s1

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InChIKey

InChI 1.03FDXIJEQRVYBNHT-SCFILQMVSA-N

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PDB entries

Showing all 3 items

PDB-7vzn:
The structure of GdmN in complex with carbamoyl adenylate intermediate and 20-O-methyl-19-chloroproansamitocin

PDB-7vzy:
The structure of GdmN complex with AMP and 20-O-methyl-19-chloroproansamitocin

PDB-7vzz:
The structure of GdmN in complex with the natural tetrahedral intermediate, carbamoyl adenylate, and 20-O-methyl-19-chloroproansamitocin

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