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- ChemComp-AW3: 5-bromo-7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)ami... -

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Basic information

EntryDatabase: PDB chemical components / ID: AW3
NameName: 5-bromo-7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine

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Chemical information

Composition
Formula: C25H34BrN7O4 / Number of atoms: 71 / Formula weight: 576.486 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: AW3 / Ideal coordinates details: Corina
History
Create componentApr 20, 2012
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01Brc2c1c(ncnc1n(c2)C3OC(C(O)C3O)CNCCCNC(=O)Nc4ccc(cc4)C(C)(C)C)N
OpenEye OEToolkits 1.7.6CC(C)(C)c1ccc(cc1)NC(=O)NCCCNCC2C(C(C(O2)n3cc(c4c3ncnc4N)Br)O)O

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SMILES CANONICAL

OpenEye OEToolkits 1.7.6CC(C)(C)c1ccc(cc1)NC(=O)NCCCNC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cc(c4c3ncnc4N)Br)O)O

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InChI

InChI 1.03InChI=1S/C25H34BrN7O4/c1-25(2,3)14-5-7-15(8-6-14)32-24(36)29-10-4-9-28-11-17-19(34)20(35)23(37-17)33-12-16(26)18-21(27)30-13-31-22(18)33/h5-8,12-13,17,19-20,23,28,34-35H,4,9-11H2,1-3H3,(H2,27,30,31)(H2,29,32,36)/t17-,19-,20-,23-/m1/s1

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InChIKey

InChI 1.03RFVBTQBCRYTKHX-ZDXOVATRSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-bromo-7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine
OpenEye OEToolkits 1.7.61-[3-[[(2R,3S,4R,5R)-5-(4-azanyl-5-bromanyl-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]propyl]-3-(4-tert-butylphenyl)urea

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PDB entries

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PDB-4er7:
Crystal Structure of human DOT1L in complex with inhibitor SGC0947

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