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- ChemComp-4TH: (S)-7-((R)-sec-butoxy)-1-(4-chlorophenyl)-6-methoxy-2-(4-(methyl(... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4TH
NameName: (S)-7-((R)-sec-butoxy)-1-(4-chlorophenyl)-6-methoxy-2-(4-(methyl(pyridin-4-ylmethyl)amino)phenyl)-1,2-dihydroisoquinolin-3(4H)-one

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Chemical information

Composition
Formula: C33H34ClN3O3 / Number of atoms: 74 / Formula weight: 556.094 / Formal charge: 0
Others

4zyi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4TH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZYI
History
Create componentMay 22, 2015
Initial releaseJul 29, 2015
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 12.01c1(Cl)ccc(cc1)C4c5c(CC(N4c3ccc(N(Cc2ccncc2)C)cc3)=O)cc(c(c5)OC(C)CC)OC
CACTVS 3.385CC[CH](C)Oc1cc2[CH](N(C(=O)Cc2cc1OC)c3ccc(cc3)N(C)Cc4ccncc4)c5ccc(Cl)cc5
OpenEye OEToolkits 1.9.2CCC(C)Oc1cc2c(cc1OC)CC(=O)N(C2c3ccc(cc3)Cl)c4ccc(cc4)N(C)Cc5ccncc5

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SMILES CANONICAL

CACTVS 3.385CC[C@@H](C)Oc1cc2[C@@H](N(C(=O)Cc2cc1OC)c3ccc(cc3)N(C)Cc4ccncc4)c5ccc(Cl)cc5
OpenEye OEToolkits 1.9.2CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N([C@H]2c3ccc(cc3)Cl)c4ccc(cc4)N(C)Cc5ccncc5

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InChI

InChI 1.03InChI=1S/C33H34ClN3O3/c1-5-22(2)40-31-20-29-25(18-30(31)39-4)19-32(38)37(33(29)24-6-8-26(34)9-7-24)28-12-10-27(11-13-28)36(3)21-23-14-16-35-17-15-23/h6-18,20,22,33H,5,19,21H2,1-4H3/t22-,33+/m1/s1

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InChIKey

InChI 1.03RNOXGLRIZIHGIA-NBLPZQPVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S)-7-[(2R)-butan-2-yloxy]-1-(4-chlorophenyl)-6-methoxy-2-{4-[methyl(pyridin-4-ylmethyl)amino]phenyl}-1,4-dihydroisoquinolin-3(2H)-one
OpenEye OEToolkits 1.9.2(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one

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PDB entries

Showing all 1 items

PDB-4zyi:
Discovery of NVP-CGM097 - a highly potent and selective MDM2 inhibitor undergoing phase 1 clinical trials in p53wt tumors: Hdm2 (MDM2) complexed with cpd2

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