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- ChemComp-ECM: 7-{8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(... -

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Basic information

EntryDatabase: PDB chemical components / ID: ECM
NameName: 7-{8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}-1-methyl-1H-indole-3-carboxylic acid

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Chemical information

Composition
Formula: C39H39Cl2N5O4 / Number of atoms: 89 / Formula weight: 712.664 / Formal charge: 0
Others

6bw8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ECM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6BW8
History
Create componentJan 2, 2018
Initial releaseJan 31, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01C(CCc1c5c(n4c1C(N(c2cccc3c2n(C)cc3C(O)=O)CCC4)=O)c(c(cc5)Cl)c6c(n(C)nc6C)C)Oc7cc(c(c(C)c7)Cl)C
CACTVS 3.385Cn1cc(C(O)=O)c2cccc(N3CCCn4c(C3=O)c(CCCOc5cc(C)c(Cl)c(C)c5)c6ccc(Cl)c(c46)c7c(C)nn(C)c7C)c12
OpenEye OEToolkits 2.0.6Cc1cc(cc(c1Cl)C)OCCCc2c3ccc(c(c3n4c2C(=O)N(CCC4)c5cccc6c5n(cc6C(=O)O)C)c7c(nn(c7C)C)C)Cl

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SMILES CANONICAL

CACTVS 3.385Cn1cc(C(O)=O)c2cccc(N3CCCn4c(C3=O)c(CCCOc5cc(C)c(Cl)c(C)c5)c6ccc(Cl)c(c46)c7c(C)nn(C)c7C)c12
OpenEye OEToolkits 2.0.6Cc1cc(cc(c1Cl)C)OCCCc2c3ccc(c(c3n4c2C(=O)N(CCC4)c5cccc6c5n(cc6C(=O)O)C)c7c(nn(c7C)C)C)Cl

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InChI

InChI 1.03InChI=1S/C39H39Cl2N5O4/c1-21-18-25(19-22(2)34(21)41)50-17-8-11-26-28-13-14-30(40)33(32-23(3)42-44(6)24(32)4)36(28)46-16-9-15-45(38(47)37(26)46)31-12-7-10-27-29(39(48)49)20-43(5)35(27)31/h7,10,12-14,18-20H,8-9,11,15-17H2,1-6H3,(H,48,49)

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InChIKey

InChI 1.03SIUYYHMJPRXSEZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-{8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}-1-methyl-1H-indole-3-carboxylic acid
OpenEye OEToolkits 2.0.67-[8-chloranyl-11-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-1-oxidanylidene-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3~{H}-[1,4]diazepino[1,2-a]indol-2-yl]-1-methyl-indole-3-carboxylic acid

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PDB entries

Showing all 1 items

PDB-6bw8:
Mcl-1 complexed with small molecules

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