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- ChemComp-YB7: ~{N}-[(1~{S})-2-azanyl-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethy... -

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Basic information

EntryDatabase: PDB chemical components / ID: YB7
NameName: ~{N}-[(1~{S})-2-azanyl-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-3-methyl-5-[5-(trifluoromethyl)pyridin-2-yl]-1~{H}-pyrrole-2-carboxamide

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Chemical information

Composition
Formula: C18H18F3N5O2S / Number of atoms: 47 / Formula weight: 425.428 / Formal charge: 0
Others

7lpx

Type: non-polymer / PDB classification: HETAIN / Three letter code: YB7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7LPX
History
Create componentFeb 15, 2021
Initial releaseNov 17, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 3.385Cc1cc([nH]c1C(=O)N[CH](CN)c2sc(CO)cn2)c3ccc(cn3)C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1cc([nH]c1C(=O)NC(CN)c2ncc(s2)CO)c3ccc(cn3)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385Cc1cc([nH]c1C(=O)N[C@@H](CN)c2sc(CO)cn2)c3ccc(cn3)C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1cc([nH]c1C(=O)N[C@@H](CN)c2ncc(s2)CO)c3ccc(cn3)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C18H18F3N5O2S/c1-9-4-13(12-3-2-10(6-23-12)18(19,20)21)25-15(9)16(28)26-14(5-22)17-24-7-11(8-27)29-17/h2-4,6-7,14,25,27H,5,8,22H2,1H3,(H,26,28)/t14-/m0/s1

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InChIKey

InChI 1.03BILBXEUAJZPBIW-AWEZNQCLSA-N

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PDB entries

Showing all 1 items

PDB-7lpx:
Crystal Structure of HIV-1 RT in Complex with NBD-14270

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