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- ChemComp-1Y1: 4-[4-({4'-chloro-3-[2-(dimethylamino)ethoxy]biphenyl-2-yl}methyl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1Y1
NameName: 4-[4-({4'-chloro-3-[2-(dimethylamino)ethoxy]biphenyl-2-yl}methyl)piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-({3-nitro-4-[(tetrahydro-2H-pyran-4-ylmethyl)amino]phenyl}sulfonyl)benzamide

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Chemical information

Composition
Formula: C48H52ClN7O8S / Number of atoms: 117 / Formula weight: 922.487 / Formal charge: 0
Others

4lxe
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1Y1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4LXE
History
Create componentJul 30, 2013
Initial releaseAug 14, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / ZINC / 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 12.01Clc1ccc(cc1)c2cccc(OCCN(C)C)c2CN8CCN(c5ccc(c(Oc4cc3ccnc3cc4)c5)C(=O)NS(=O)(=O)c7ccc(NCC6CCOCC6)c([N+]([O-])=O)c7)CC8
CACTVS 3.385CN(C)CCOc1cccc(c1CN2CCN(CC2)c3ccc(C(=O)N[S](=O)(=O)c4ccc(NCC5CCOCC5)c(c4)[N+]([O-])=O)c(Oc6ccc7[nH]ccc7c6)c3)c8ccc(Cl)cc8
OpenEye OEToolkits 1.7.6CN(C)CCOc1cccc(c1CN2CCN(CC2)c3ccc(c(c3)Oc4ccc5c(c4)cc[nH]5)C(=O)NS(=O)(=O)c6ccc(c(c6)[N+](=O)[O-])NCC7CCOCC7)c8ccc(cc8)Cl

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SMILES CANONICAL

CACTVS 3.385CN(C)CCOc1cccc(c1CN2CCN(CC2)c3ccc(C(=O)N[S](=O)(=O)c4ccc(NCC5CCOCC5)c(c4)[N+]([O-])=O)c(Oc6ccc7[nH]ccc7c6)c3)c8ccc(Cl)cc8
OpenEye OEToolkits 1.7.6CN(C)CCOc1cccc(c1CN2CCN(CC2)c3ccc(c(c3)Oc4ccc5c(c4)cc[nH]5)C(=O)NS(=O)(=O)c6ccc(c(c6)[N+](=O)[O-])NCC7CCOCC7)c8ccc(cc8)Cl

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InChI

InChI 1.03InChI=1S/C48H52ClN7O8S/c1-53(2)24-27-63-46-5-3-4-40(34-6-8-36(49)9-7-34)42(46)32-54-20-22-55(23-21-54)37-10-13-41(47(29-37)64-38-11-14-43-35(28-38)16-19-50-43)48(57)52-65(60,61)39-12-15-44(45(30-39)56(58)59)51-31-33-17-25-62-26-18-33/h3-16,19,28-30,33,50-51H,17-18,20-27,31-32H2,1-2H3,(H,52,57)

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InChIKey

InChI 1.03OEPSXIVYHBPSCA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[4-({4'-chloro-3-[2-(dimethylamino)ethoxy]biphenyl-2-yl}methyl)piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-({3-nitro-4-[(tetrahydro-2H-pyran-4-ylmethyl)amino]phenyl}sulfonyl)benzamide
OpenEye OEToolkits 1.7.64-[4-[[2-(4-chlorophenyl)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-benzamide

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PDB entries

Showing all 1 items

PDB-4man:
Bcl_2-Navitoclax Analog (with Indole) Complex

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