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- ChemComp-4T4: (S)-1-(4-chlorophenyl)-7-isopropoxy-6-methoxy-2-(4-(methyl(((1r,4... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4T4
NameName: (S)-1-(4-chlorophenyl)-7-isopropoxy-6-methoxy-2-(4-(methyl(((1r,4S)-4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl)methyl)amino)phenyl)-1,2-dihydroisoquinolin-3(4H)-one
Synonyms: NVP-CGM097

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Chemical information

Composition
Formula: C38H47ClN4O4 / Number of atoms: 94 / Formula weight: 659.257 / Formal charge: 0
Others

4zyf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4T4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZYF
History
Create componentMay 21, 2015
Initial releaseJul 29, 2015
Modify synonymsJul 29, 2015
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / PubChem_TPharma / SureChEMBL / 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 12.01CN6CCN(C5CCC(CN(c1ccc(cc1)N3C(c2ccc(Cl)cc2)c4c(CC3=O)cc(c(c4)OC(C)C)OC)C)CC5)CC6=O
CACTVS 3.385COc1cc2CC(=O)N([CH](c3ccc(Cl)cc3)c2cc1OC(C)C)c4ccc(cc4)N(C)C[CH]5CC[CH](CC5)N6CCN(C)C(=O)C6
OpenEye OEToolkits 1.7.6CC(C)Oc1cc2c(cc1OC)CC(=O)N(C2c3ccc(cc3)Cl)c4ccc(cc4)N(C)CC5CCC(CC5)N6CCN(C(=O)C6)C

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SMILES CANONICAL

CACTVS 3.385COc1cc2CC(=O)N([C@@H](c3ccc(Cl)cc3)c2cc1OC(C)C)c4ccc(cc4)N(C)C[C@@H]5CC[C@H](CC5)N6CCN(C)C(=O)C6
OpenEye OEToolkits 1.7.6CC(C)Oc1cc2c(cc1OC)CC(=O)N([C@H]2c3ccc(cc3)Cl)c4ccc(cc4)N(C)CC5CCC(CC5)N6CCN(C(=O)C6)C

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InChI

InChI 1.03InChI=1S/C38H47ClN4O4/c1-25(2)47-35-22-33-28(20-34(35)46-5)21-36(44)43(38(33)27-8-10-29(39)11-9-27)32-16-14-30(15-17-32)41(4)23-26-6-12-31(13-7-26)42-19-18-40(3)37(45)24-42/h8-11,14-17,20,22,25-26,31,38H,6-7,12-13,18-19,21,23-24H2,1-5H3/t26-,31-,38-/m0/s1

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InChIKey

InChI 1.03CLRSLRWKONPSRQ-IIPSPAQQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-(methyl{[trans-4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl}amino)phenyl]-7-(propan-2-yloxy)-1,4-dihydroisoquinolin-3(2H)-one
OpenEye OEToolkits 1.7.6(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxidanylidene-piperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

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PDB entries

Showing all 1 items

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

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