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- ChemComp-JUZ: 1-[2-[(2~{R})-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxidan... -

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Basic information

EntryDatabase: PDB chemical components / ID: JUZ
NameName: 1-[2-[(2~{R})-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxidanylidene-ethyl]-3-[[(1~{S},9~{S},10~{S})-10-oxidanyl-12-oxa-8-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-yl]methyl]urea

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Chemical information

Composition
Formula: C26H32N4O4S / Number of atoms: 67 / Formula weight: 496.622 / Formal charge: 0
Others

6r8l

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JUZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6R8L
History
Create componentApr 2, 2019
Initial releaseNov 27, 2019
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / 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 3.385CSc1ccccc1[CH]2CCCN2C(=O)CNC(=O)NCc3ccc4N[CH]5C[CH](OC[CH]5O)c4c3
OpenEye OEToolkits 2.0.7CSc1ccccc1C2CCCN2C(=O)CNC(=O)NCc3ccc4c(c3)C5CC(N4)C(CO5)O

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SMILES CANONICAL

CACTVS 3.385CSc1ccccc1[C@H]2CCCN2C(=O)CNC(=O)NCc3ccc4N[C@H]5C[C@H](OC[C@H]5O)c4c3
OpenEye OEToolkits 2.0.7CSc1ccccc1[C@H]2CCCN2C(=O)CNC(=O)NCc3ccc4c(c3)[C@@H]5C[C@H](N4)[C@@H](CO5)O

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InChI

InChI 1.03InChI=1S/C26H32N4O4S/c1-35-24-7-3-2-5-17(24)21-6-4-10-30(21)25(32)14-28-26(33)27-13-16-8-9-19-18(11-16)23-12-20(29-19)22(31)15-34-23/h2-3,5,7-9,11,20-23,29,31H,4,6,10,12-15H2,1H3,(H2,27,28,33)/t20-,21+,22+,23-/m0/s1

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InChIKey

InChI 1.03BICVGZIZTMOLHN-AFXVXQJMSA-N

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PDB entries

Showing all 1 items

PDB-6r8l:
Human Cyclophilin D in complex with 1-((1S,9S,10S)-10-Hydroxy-12-oxa-8-aza-tricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ylmethyl)-3- {2-[(R)-2-(2-methylsulfanyl-phenyl)-pyrrolidin-1-yl]-2-oxo-ethyl}-urea

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