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- ChemComp-7UB: (3'R)-2-[(cyclopropylmethyl)amino]-6-(4-methoxyphenyl)-1'-[(1H-py... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7UB
NameName: (3'R)-2-[(cyclopropylmethyl)amino]-6-(4-methoxyphenyl)-1'-[(1H-pyrazol-5-yl)methyl]-5,6-dihydro-7H-spiro[pyrido[4,3-d]pyrimidine-8,3'-pyrrolidin]-7-one

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Chemical information

Composition
Formula: C25H29N7O2 / Number of atoms: 63 / Formula weight: 459.543 / Formal charge: 0
Others

7rw7

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7UB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7RW7
History
Create componentAug 20, 2021
Initial releaseMar 23, 2022
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 12.01COc1ccc(cc1)N1Cc2cnc(NCC3CC3)nc2C2(CN(Cc3ccn[NH]3)CC2)C1=O
CACTVS 3.385COc1ccc(cc1)N2Cc3cnc(NCC4CC4)nc3[C]5(CCN(Cc6[nH]ncc6)C5)C2=O
OpenEye OEToolkits 2.0.7COc1ccc(cc1)N2Cc3cnc(nc3C4(C2=O)CCN(C4)Cc5ccn[nH]5)NCC6CC6

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)N2Cc3cnc(NCC4CC4)nc3[C@]5(CCN(Cc6[nH]ncc6)C5)C2=O
OpenEye OEToolkits 2.0.7COc1ccc(cc1)N2Cc3cnc(nc3[C@@]4(C2=O)CCN(C4)Cc5ccn[nH]5)NCC6CC6

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InChI

InChI 1.03InChI=1S/C25H29N7O2/c1-34-21-6-4-20(5-7-21)32-14-18-13-27-24(26-12-17-2-3-17)29-22(18)25(23(32)33)9-11-31(16-25)15-19-8-10-28-30-19/h4-8,10,13,17H,2-3,9,11-12,14-16H2,1H3,(H,28,30)(H,26,27,29)/t25-/m1/s1

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InChIKey

InChI 1.03CBHUSCSYQHQLDW-RUZDIDTESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3'R)-2-[(cyclopropylmethyl)amino]-6-(4-methoxyphenyl)-1'-[(1H-pyrazol-5-yl)methyl]-5,6-dihydro-7H-spiro[pyrido[4,3-d]pyrimidine-8,3'-pyrrolidin]-7-one
OpenEye OEToolkits 2.0.7(8~{R})-2-(cyclopropylmethylamino)-6-(4-methoxyphenyl)-1'-(1~{H}-pyrazol-5-ylmethyl)spiro[5~{H}-pyrido[4,3-d]pyrimidine-8,3'-pyrrolidine]-7-one

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PDB entries

Showing all 1 items

PDB-7rw7:
Crystal structure of human methionine adenosyltransferase 2A (MAT2A) in complex with SAM and allosteric inhibitor Compound 9

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