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- ChemComp-EJS: (4R,5R,6S)-4-[4-fluoro-3-({[3-(methoxymethyl)-1,2,4-oxadiazol-5-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: EJS
NameName: (4R,5R,6S)-4-[4-fluoro-3-({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}carbamoyl)phenyl]-N-(2H-indazol-5-yl)-6-methyl-2-oxohexahydropyrimidine-5-carboxamide

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Chemical information

Composition
Formula: C25H25FN8O5 / Number of atoms: 64 / Formula weight: 536.515 / Formal charge: 0
Others

6c2y

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EJS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6C2Y
History
Create componentJan 14, 2018
Initial releaseApr 25, 2018
External linksUniChem / ChemSpider / 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

ACDLabs 12.01O=C(C1C(NC(=O)NC1c3cc(C(NCc2onc(n2)COC)=O)c(F)cc3)C)Nc4ccc5c(c4)cnn5
CACTVS 3.385COCc1noc(CNC(=O)c2cc(ccc2F)[CH]3NC(=O)N[CH](C)[CH]3C(=O)Nc4ccc5n[nH]cc5c4)n1
OpenEye OEToolkits 2.0.6CC1C(C(NC(=O)N1)c2ccc(c(c2)C(=O)NCc3nc(no3)COC)F)C(=O)Nc4ccc5c(c4)c[nH]n5

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SMILES CANONICAL

CACTVS 3.385COCc1noc(CNC(=O)c2cc(ccc2F)[C@@H]3NC(=O)N[C@@H](C)[C@H]3C(=O)Nc4ccc5n[nH]cc5c4)n1
OpenEye OEToolkits 2.0.6C[C@H]1[C@H]([C@@H](NC(=O)N1)c2ccc(c(c2)C(=O)NCc3nc(no3)COC)F)C(=O)Nc4ccc5c(c4)c[nH]n5

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InChI

InChI 1.03InChI=1S/C25H25FN8O5/c1-12-21(24(36)30-15-4-6-18-14(7-15)9-28-33-18)22(32-25(37)29-12)13-3-5-17(26)16(8-13)23(35)27-10-20-31-19(11-38-2)34-39-20/h3-9,12,21-22H,10-11H2,1-2H3,(H,27,35)(H,28,33)(H,30,36)(H2,29,32,37)/t12-,21+,22-/m0/s1

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InChIKey

InChI 1.03XBLIMSJQQFDWSD-QDWRYXNXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R,5R,6S)-4-[4-fluoro-3-({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}carbamoyl)phenyl]-N-(2H-indazol-5-yl)-6-methyl-2-oxohexahydropyrimidine-5-carboxamide
OpenEye OEToolkits 2.0.6(4~{R},5~{R},6~{S})-4-[4-fluoranyl-3-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl]-~{N}-(2~{H}-indazol-5-yl)-6-methyl-2-oxidanylidene-1,3-diazinane-5-carboxamide

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PDB entries

Showing all 1 items

PDB-6c2y:
Human GRK2 in complex with Gbetagamma subunits and CCG257142

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