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- ChemComp-0AE: (3~{R})-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]-3-[[[6-[[(3~{S}... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0AE
NameName: (3~{R})-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]-3-[[[6-[[(3~{S})-3-propan-2-yl-2-azoniaspiro[3.3]heptan-2-yl]methyl]naphthalen-1-yl]amino]methyl]piperidin-3-ol

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Chemical information

Composition
Formula: C37H47N6O / Number of atoms: 91 / Formula weight: 591.809 / Formal charge: 1
Others

7oql

Type: non-polymer / PDB classification: HETAIN / Three letter code: 0AE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OQL
History
Create componentJun 3, 2021
Initial releaseOct 20, 2021
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

CACTVS 3.385CC(C)[CH]1[NH+](Cc2ccc3c(NC[C]4(O)CCCN(C4)c5cc(NCc6ccccc6)ncn5)cccc3c2)CC17CCC7
OpenEye OEToolkits 2.0.7CC(C)C1C2(CCC2)C[NH+]1Cc3ccc4c(c3)cccc4NCC5(CCCN(C5)c6cc(ncn6)NCc7ccccc7)O

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@@H]1[NH+](Cc2ccc3c(NC[C@]4(O)CCCN(C4)c5cc(NCc6ccccc6)ncn5)cccc3c2)CC17CCC7
OpenEye OEToolkits 2.0.7CC(C)[C@H]1C2(CCC2)C[NH+]1Cc3ccc4c(c3)cccc4NC[C@@]5(CCCN(C5)c6cc(ncn6)NCc7ccccc7)O

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InChI

InChI 1.03InChI=1S/C37H46N6O/c1-27(2)35-36(15-7-16-36)24-43(35)22-29-13-14-31-30(19-29)11-6-12-32(31)39-23-37(44)17-8-18-42(25-37)34-20-33(40-26-41-34)38-21-28-9-4-3-5-10-28/h3-6,9-14,19-20,26-27,35,39,44H,7-8,15-18,21-25H2,1-2H3,(H,38,40,41)/p+1/t35-,37+/m0/s1

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InChIKey

InChI 1.03DAMVLLAQUZPVCW-YBZKQSBQSA-O

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PDB entries

Showing all 1 items

PDB-7oql:
Crystal structure of the human METTL3-METTL14 complex with compound UOZ094

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