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- ChemComp-N53: N-[6,6-dimethyl-5-[(2S)-4-methyl-2-(phenylmethyl)piperazin-1-yl]c... -

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Basic information

EntryDatabase: PDB chemical components / ID: N53
NameName: N-[6,6-dimethyl-5-[(2S)-4-methyl-2-(phenylmethyl)piperazin-1-yl]carbonyl-2,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]-3-phenoxy-benzamide

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Chemical information

Composition
Formula: C33H36N6O3 / Number of atoms: 78 / Formula weight: 564.677 / Formal charge: 0
Others

4app

Type: non-polymer / PDB classification: HETAIN / Three letter code: N53 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4APP
History
Create componentApr 4, 2012
Modify descriptorSep 5, 2014
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 12.01O=C(c2cccc(Oc1ccccc1)c2)Nc3c6c(nn3)C(N(C(=O)N5C(Cc4ccccc4)CN(C)CC5)C6)(C)C
CACTVS 3.385CN1CCN([CH](C1)Cc2ccccc2)C(=O)N3Cc4c([nH]nc4C3(C)C)NC(=O)c5cccc(Oc6ccccc6)c5
OpenEye OEToolkits 1.9.2CC1(c2c(c([nH]n2)NC(=O)c3cccc(c3)Oc4ccccc4)CN1C(=O)N5CCN(CC5Cc6ccccc6)C)C

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SMILES CANONICAL

CACTVS 3.385CN1CCN([C@H](C1)Cc2ccccc2)C(=O)N3Cc4c([nH]nc4C3(C)C)NC(=O)c5cccc(Oc6ccccc6)c5
OpenEye OEToolkits 1.9.2CC1(c2c(c([nH]n2)NC(=O)c3cccc(c3)Oc4ccccc4)CN1C(=O)N5CCN(C[C@@H]5Cc6ccccc6)C)C

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InChI

InChI 1.03InChI=1S/C33H36N6O3/c1-33(2)29-28(22-39(33)32(41)38-18-17-37(3)21-25(38)19-23-11-6-4-7-12-23)30(36-35-29)34-31(40)24-13-10-16-27(20-24)42-26-14-8-5-9-15-26/h4-16,20,25H,17-19,21-22H2,1-3H3,(H2,34,35,36,40)/t25-/m0/s1

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InChIKey

InChI 1.03VGRHRLOVUZTBHT-VWLOTQADSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(5-{[(2S)-2-benzyl-4-methylpiperazin-1-yl]carbonyl}-6,6-dimethyl-2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl)-3-phenoxybenzamide
OpenEye OEToolkits 1.9.2N-[6,6-dimethyl-5-[(2S)-4-methyl-2-(phenylmethyl)piperazin-1-yl]carbonyl-2,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]-3-phenoxy-benzamide

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PDB entries

Showing all 1 items

PDB-4app:
Crystal Structure of the Human p21-Activated Kinase 4 in Complex with (S)-N-(5-(3-benzyl-1-methylpiperazine-4-carbonyl)-6,6-dimethyl-1,4,5, 6-tetrahydropyrrolo(3,4-c)pyrazol-3-yl)-3-phenoxybenzamide

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