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- ChemComp-80P: (4S,4aS,5aR,12aS)-4-(diethylamino)-3,10,12,12a-tetrahydroxy-1,11-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 80P
NameName: (4S,4aS,5aR,12aS)-4-(diethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-8-[(2S)-pyrrolidin-2-yl]-7-(trifluoromethyl)-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
Synonyms: TP-6076

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Chemical information

Composition
Formula: C28H32F3N3O7 / Number of atoms: 73 / Formula weight: 579.565 / Formal charge: 0
Others

7ry3

Type: non-polymer / PDB classification: HETAIN / Three letter code: 80P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7RY3
History
Create componentAug 25, 2021
Initial releaseFeb 2, 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

ACDLabs 12.01NC(=O)C=1C(=O)C2(O)C(O)=C3C(=O)c4c(CC3CC2C(N(CC)CC)C=1O)c(c(cc4O)C1CCCN1)C(F)(F)F
CACTVS 3.385CCN(CC)[CH]1[CH]2C[CH]3Cc4c(c(O)cc([CH]5CCCN5)c4C(F)(F)F)C(=O)C3=C(O)[C]2(O)C(=O)C(=C1O)C(N)=O
OpenEye OEToolkits 2.0.7CCN(CC)C1C2CC3Cc4c(c(cc(c4C(F)(F)F)C5CCCN5)O)C(=O)C3=C(C2(C(=O)C(=C1O)C(=O)N)O)O

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SMILES CANONICAL

CACTVS 3.385CCN(CC)[C@H]1[C@@H]2C[C@@H]3Cc4c(c(O)cc([C@@H]5CCCN5)c4C(F)(F)F)C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(N)=O
OpenEye OEToolkits 2.0.7CCN(CC)[C@H]1[C@@H]2C[C@@H]3Cc4c(c(cc(c4C(F)(F)F)[C@@H]5CCCN5)O)C(=O)C3=C([C@@]2(C(=O)C(=C1O)C(=O)N)O)O

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InChI

InChI 1.03InChI=1S/C28H32F3N3O7/c1-3-34(4-2)21-14-9-11-8-13-18(16(35)10-12(15-6-5-7-33-15)20(13)28(29,30)31)22(36)17(11)24(38)27(14,41)25(39)19(23(21)37)26(32)40/h10-11,14-15,21,33,35,37-38,41H,3-9H2,1-2H3,(H2,32,40)/t11-,14-,15-,21-,27-/m0/s1

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InChIKey

InChI 1.03IDWTZCZXXFOLNV-DOYYSQEVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4S,4aS,5aR,12aS)-4-(diethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-8-[(2S)-pyrrolidin-2-yl]-7-(trifluoromethyl)-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
OpenEye OEToolkits 2.0.7(4~{S},4~{a}~{S},5~{a}~{R},12~{a}~{S})-4-(diethylamino)-3,10,12,12~{a}-tetrakis(oxidanyl)-1,11-bis(oxidanylidene)-8-[(2~{S})-pyrrolidin-2-yl]-7-(trifluoromethyl)-4~{a},5,5~{a},6-tetrahydro-4~{H}-tetracene-2-carboxamide

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PDB entries

Showing all 4 items

PDB-7ry3:
Multidrug Efflux pump AdeJ with TP-6076 bound

PDB-7ryf:
A. baumannii Ribosome-TP-6076 complex: P-site tRNA 70S

PDB-7ryg:
A. baumannii Ribosome-TP-6076 complex: E-site tRNA 70S

PDB-7ryh:
A. baumannii Ribosome-TP-6076 complex: Empty 70S

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