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- ChemComp-R72: 4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-oxidanyl-~{N}-[[(3~{R})-... -

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Basic information

EntryDatabase: PDB chemical components / ID: R72
NameName: 4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-oxidanyl-~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide

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Chemical information

Composition
Formula: C32H42N6O3 / Number of atoms: 83 / Formula weight: 558.714 / Formal charge: 0
Others

7acd

Type: non-polymer / PDB classification: HETAIN / Three letter code: R72 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ACD
History
Create componentSep 10, 2020
Initial releaseOct 28, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

CACTVS 3.385CC1(C)CCN(CC1)Cc2ccc(c(O)c2)C(=O)NC[C]3(O)CCCN(C3)c4cc(NCc5ccccc5)ncn4
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)Cc2ccc(c(c2)O)C(=O)NCC3(CCCN(C3)c4cc(ncn4)NCc5ccccc5)O)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)CCN(CC1)Cc2ccc(c(O)c2)C(=O)NC[C@]3(O)CCCN(C3)c4cc(NCc5ccccc5)ncn4
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)Cc2ccc(c(c2)O)C(=O)NC[C@@]3(CCCN(C3)c4cc(ncn4)NCc5ccccc5)O)C

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InChI

InChI 1.03InChI=1S/C32H42N6O3/c1-31(2)12-15-37(16-13-31)20-25-9-10-26(27(39)17-25)30(40)34-21-32(41)11-6-14-38(22-32)29-18-28(35-23-36-29)33-19-24-7-4-3-5-8-24/h3-5,7-10,17-18,23,39,41H,6,11-16,19-22H2,1-2H3,(H,34,40)(H,33,35,36)/t32-/m1/s1

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InChIKey

InChI 1.03PWYRDVXYAOGDNK-JGCGQSQUSA-N

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PDB entries

Showing all 1 items

PDB-7acd:
Crystal structure of the human METTL3-METTL14 complex with compound T30 (UZH1a)

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