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- ChemComp-UX4: ethyl 4-[(8R)-3,8-dimethyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',... -

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Basic information

EntryDatabase: PDB chemical components / ID: UX4
NameName: ethyl 4-[(8R)-3,8-dimethyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl]carbamoylpiperazine-1-carboxylate

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Chemical information

Composition
Formula: C21H29N5O4S / Number of atoms: 60 / Formula weight: 447.551 / Formal charge: 0
Others

5yx1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: UX4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5YX1
History
Create componentDec 7, 2017
Initial releaseDec 5, 2018
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 12.01O=C(OCC)N1CCN(CC1)C(=O)Nc2sc3c(c2C)C(N4C(=N3)CCC(C)CC4)=O
CACTVS 3.385CCOC(=O)N1CCN(CC1)C(=O)Nc2sc3N=C4CC[CH](C)CCN4C(=O)c3c2C
OpenEye OEToolkits 2.0.6CCOC(=O)N1CCN(CC1)C(=O)Nc2c(c3c(s2)N=C4CCC(CCN4C3=O)C)C

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SMILES CANONICAL

CACTVS 3.385CCOC(=O)N1CCN(CC1)C(=O)Nc2sc3N=C4CC[C@@H](C)CCN4C(=O)c3c2C
OpenEye OEToolkits 2.0.6CCOC(=O)N1CCN(CC1)C(=O)Nc2c(c3c(s2)N=C4CC[C@H](CCN4C3=O)C)C

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InChI

InChI 1.03InChI=1S/C21H29N5O4S/c1-4-30-21(29)25-11-9-24(10-12-25)20(28)23-17-14(3)16-18(31-17)22-15-6-5-13(2)7-8-26(15)19(16)27/h13H,4-12H2,1-3H3,(H,23,28)/t13-/m1/s1

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InChIKey

InChI 1.03XBHQVTSPEFNYKC-CYBMUJFWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01ethyl 4-{[(8R)-3,8-dimethyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl]carbamoyl}piperazine-1-carboxylate
OpenEye OEToolkits 2.0.6ethyl 4-[[(12~{R})-4,12-dimethyl-2-oxidanylidene-6-thia-1,8-diazatricyclo[7.5.0.0^{3,7}]tetradeca-3(7),4,8-trien-5-yl]carbamoyl]piperazine-1-carboxylate

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PDB entries

Showing all 1 items

PDB-5yx1:
Crystal structure of hematopoietic prostaglandin D synthase in complex with U004

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