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- ChemComp-38Z: (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 38Z
NameName: (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide

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Chemical information

Composition
Formula: C33H33N9O2 / Number of atoms: 77 / Formula weight: 587.674 / Formal charge: 0
Others

4qta

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 38Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4QTA
History
Create componentJul 9, 2014
Initial releaseJul 23, 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(N3CCN(c2ccc(c1ncccn1)cc2)CC3)CN7CCC(C(=O)Nc5cc6c(c4ccncc4)nnc6cc5)C7
CACTVS 3.385O=C(CN1CC[CH](C1)C(=O)Nc2ccc3n[nH]c(c4ccncc4)c3c2)N5CCN(CC5)c6ccc(cc6)c7ncccn7
OpenEye OEToolkits 1.7.6c1cnc(nc1)c2ccc(cc2)N3CCN(CC3)C(=O)CN4CCC(C4)C(=O)Nc5ccc6c(c5)c([nH]n6)c7ccncc7

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SMILES CANONICAL

CACTVS 3.385O=C(CN1CC[C@H](C1)C(=O)Nc2ccc3n[nH]c(c4ccncc4)c3c2)N5CCN(CC5)c6ccc(cc6)c7ncccn7
OpenEye OEToolkits 1.7.6c1cnc(nc1)c2ccc(cc2)N3CCN(CC3)C(=O)CN4CC[C@H](C4)C(=O)Nc5ccc6c(c5)c([nH]n6)c7ccncc7

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InChI

InChI 1.03InChI=1S/C33H33N9O2/c43-30(42-18-16-41(17-19-42)27-5-2-24(3-6-27)32-35-11-1-12-36-32)22-40-15-10-25(21-40)33(44)37-26-4-7-29-28(20-26)31(39-38-29)23-8-13-34-14-9-23/h1-9,11-14,20,25H,10,15-19,21-22H2,(H,37,44)(H,38,39)/t25-/m1/s1

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InChIKey

InChI 1.03HDAJDNHIBCDLQF-RUZDIDTESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide
OpenEye OEToolkits 1.7.6(3R)-1-[2-oxidanylidene-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-N-(3-pyridin-4-yl-2H-indazol-5-yl)pyrrolidine-3-carboxamide

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PDB entries

Showing all 6 items

PDB-4qta:
Structure of human ERK2 in complex with SCH772984 revealing a novel inhibitor-induced binding pocket

PDB-4qtb:
Structure of human ERK1 in complex with SCH772984 revealing a novel inhibitor-induced binding pocket

PDB-4qtc:
Structure of human haspin (GSG2) in complex with SCH772984 revealing the first type-I binding mode

PDB-4qtd:
Structure of human JNK1 in complex with SCH772984 and the AMPPNP-hydrolysed triphosphate revealing the second type-I binding mode

PDB-5hd4:
Dissecting Therapeutic Resistance to ERK Inhibition Rat Wild Type SCH772984 in complex with (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide

PDB-5hd7:
Dissecting Therapeutic Resistance to ERK Inhibition Rat Mutant SCH772984 in complex with (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide

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