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- ChemComp-P8F: Pentacycline -

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Basic information

EntryDatabase: PDB chemical components / ID: P8F
NameName: Pentacycline
Synonyms: (4S,4aS,5aR,14aS)-4-(dimethylamino)-10-[(3-fluoranylazetidin-1-yl)methyl]-3,12,14,14a-tetrakis(oxidanyl)-1,13-bis(oxidanylidene)-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide; Pentacycline TP-038

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Chemical information

Composition
Formula: C29H30FN3O7 / Number of atoms: 70 / Formula weight: 551.563 / Formal charge: 0
Others

8cgi

Type: non-polymer / PDB classification: HETAIN / Three letter code: P8F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8CGI
History
Create componentFeb 9, 2023
Modify aromatic flagJul 25, 2023
Modify synonymsJul 25, 2023
Initial releaseJul 26, 2023
External linksUniChem / ChemSpider / ChEMBL / PubChem_TPharma / SureChEMBL / ZINC / 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 3.385CN(C)[CH]1[CH]2C[CH]3Cc4cc5ccc(CN6CC(F)C6)cc5c(O)c4C(=O)C3=C(O)[C]2(O)C(=O)C(=C1O)C(N)=O
OpenEye OEToolkits 2.0.7CN(C)C1C2CC3Cc4cc5ccc(cc5c(c4C(=O)C3=C(C2(C(=O)C(=C1O)C(=O)N)O)O)O)CN6CC(C6)F

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SMILES CANONICAL

CACTVS 3.385CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4cc5ccc(CN6CC(F)C6)cc5c(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(N)=O
OpenEye OEToolkits 2.0.7CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4cc5ccc(cc5c(c4C(=O)C3=C([C@@]2(C(=O)C(=C1O)C(=O)N)O)O)O)CN6CC(C6)F

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InChI

InChI 1.06InChI=1S/C29H30FN3O7/c1-32(2)22-18-8-15-7-14-6-13-4-3-12(9-33-10-16(30)11-33)5-17(13)23(34)19(14)24(35)20(15)26(37)29(18,40)27(38)21(25(22)36)28(31)39/h3-6,15-16,18,22,34,36-37,40H,7-11H2,1-2H3,(H2,31,39)/t15-,18-,22-,29-/m0/s1

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InChIKey

InChI 1.06DAUIQSOIFWOKJQ-MGVDVOGZSA-N

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PDB entries

Showing all 2 items

PDB-8cgi:
Pentacycline TP038 bound to the 30S head

PDB-8cgv:
Tiamulin bound to the 50S subunit

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