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- ChemComp-V7A: Sarecycline -

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Basic information

EntryDatabase: PDB chemical components / ID: V7A
NameName: Sarecycline

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Chemical information

Composition
Formula: C24H29N3O8 / Number of atoms: 64 / Formula weight: 487.502 / Formal charge: 0
Others

6xqe

Type: non-polymer / PDB classification: HETAIN / Three letter code: V7A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6XQE
History
Create componentJul 10, 2020
Initial releaseAug 5, 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(ccc(O)c2c1CC3C(C2=O)=C(O)C4(C(C3)C(C(=C(C4=O)C(N)=O)O)N(C)C)O)CN(C)OC
CACTVS 3.385CON(C)Cc1ccc(O)c2C(=O)C3=C(O)[C]4(O)[CH](C[CH]3Cc12)[CH](N(C)C)C(=C(C(N)=O)C4=O)O
OpenEye OEToolkits 2.0.7CN(C)C1C2CC3Cc4c(ccc(c4C(=O)C3=C(C2(C(=O)C(=C1O)C(=O)N)O)O)O)CN(C)OC

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SMILES CANONICAL

CACTVS 3.385CON(C)Cc1ccc(O)c2C(=O)C3=C(O)[C@@]4(O)[C@@H](C[C@@H]3Cc12)[C@H](N(C)C)C(=C(C(N)=O)C4=O)O
OpenEye OEToolkits 2.0.7CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(ccc(c4C(=O)C3=C([C@@]2(C(=O)C(=C1O)C(=O)N)O)O)O)CN(C)OC

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InChI

InChI 1.03InChI=1S/C24H29N3O8/c1-26(2)18-13-8-11-7-12-10(9-27(3)35-4)5-6-14(28)16(12)19(29)15(11)21(31)24(13,34)22(32)17(20(18)30)23(25)33/h5-6,11,13,18,28,30-31,34H,7-9H2,1-4H3,(H2,25,33)/t11-,13-,18-,24-/m0/s1

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InChIKey

InChI 1.03PQJQFLNBMSCUSH-SBAJWEJLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,12,12a-tetrahydroxy-7-{[methoxy(methyl)amino]methyl}-1,11-dioxo-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-(dimethylamino)-7-[[methoxy(methyl)amino]methyl]-3,10,12,12~{a}-tetrakis(oxidanyl)-1,11-bis(oxidanylidene)-4~{a},5,5~{a},6-tetrahydro-4~{H}-tetracene-2-carboxamide

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PDB entries

Showing all 5 items

PDB-6xqd:
Crystal structure of the Thermus thermophilus 70S ribosome in complex with sarecycline, UUC-mRNA, and deacylated P-site tRNA at 2.80A resolution

PDB-6xqe:
Crystal structure of the Thermus thermophilus 70S ribosome in complex with sarecycline, UAA-mRNA, and deacylated P-site tRNA at 3.00A resolution

PDB-8crx:
Cutibacterium acnes 70S ribosome with mRNA, P-site tRNA and Sarecycline bound

PDB-8cvm:
Cutibacterium acnes 50S ribosomal subunit with P-site tRNA and Sarecycline bound in the local refined map

PDB-8cvo:
Cutibacterium acnes 30S ribosomal subunit with Sarecycline bound, head domain only in the local refined map

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