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- ChemComp-7DU: (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]ami... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7DU
NameName: (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]amino]propanoyl]amino]-5-carbamimidamido-~{N}-[(2~{S})-1-[[4-[(~{E})-[4-(hydroxymethyl)phenyl]diazenyl]phenyl]methylamino]-1- ...Name: (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]amino]propanoyl]amino]-5-carbamimidamido-~{N}-[(2~{S})-1-[[4-[(~{E})-[4-(hydroxymethyl)phenyl]diazenyl]phenyl]methylamino]-1-oxidanylidene-propan-2-yl]pentanamide

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Chemical information

Composition
Formula: C29H42N10O6 / Number of atoms: 87 / Formula weight: 626.707 / Formal charge: 0
Others

5m25

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7DU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5M25
History
Create componentOct 12, 2016
Initial releaseJun 28, 2017
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 3.385C[CH](NC(=O)[CH](CCCNC(N)=N)NC(=O)[CH](C)NC(=O)[CH](N)CO)C(=O)NCc1ccc(cc1)N=Nc2ccc(CO)cc2
OpenEye OEToolkits 2.0.6CC(C(=O)NCc1ccc(cc1)N=Nc2ccc(cc2)CO)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CO)N

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SMILES CANONICAL

CACTVS 3.385C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(=O)NCc1ccc(cc1)N=Nc2ccc(CO)cc2
OpenEye OEToolkits 2.0.6[H]/N=C(/N)\NCCC[C@@H](C(=O)N[C@@H](C)C(=O)NCc1ccc(cc1)/N=N/c2ccc(cc2)CO)NC(=O)[C@H](C)NC(=O)[C@H](CO)N

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InChI

InChI 1.03InChI=1S/C29H42N10O6/c1-17(25(42)34-14-19-5-9-21(10-6-19)38-39-22-11-7-20(15-40)8-12-22)36-28(45)24(4-3-13-33-29(31)32)37-26(43)18(2)35-27(44)23(30)16-41/h5-12,17-18,23-24,40-41H,3-4,13-16,30H2,1-2H3,(H,34,42)(H,35,44)(H,36,45)(H,37,43)(H4,31,32,33)/b39-38+/t17-,18-,23-,24-/m0/s1

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InChIKey

InChI 1.03RPZSYSCUIBAZSW-SSRLOPQKSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]amino]propanoyl]amino]-5-carbamimidamido-~{N}-[(2~{S})-1-[[4-[(~{E})-[4-(hydroxymethyl)phenyl]diazenyl]phenyl]methylamino]-1-oxidanylidene-propan-2-yl]pentanamide

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PDB entries

Showing all 1 items

PDB-5m25:
Modulation of MLL1 Methyltransferase Activity

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