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- ChemComp-N8J: (2S)-N-(benzylsulfonyl)-4-(cyclobutylmethyl)-2-(2,4-dichloropheny... -

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Basic information

EntryDatabase: PDB chemical components / ID: N8J
NameName: (2S)-N-(benzylsulfonyl)-4-(cyclobutylmethyl)-2-(2,4-dichlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

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Chemical information

Composition
Formula: C27H26Cl2N2O4S / Number of atoms: 62 / Formula weight: 545.477 / Formal charge: 0
Others

6ovc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: N8J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6OVC
History
Create componentMay 8, 2019
Initial releaseMay 22, 2019
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 12.01N2(CC1CCC1)CC(Oc3c2cc(cc3)C(NS(Cc4ccccc4)(=O)=O)=O)c5ccc(Cl)cc5Cl
CACTVS 3.385Clc1ccc([CH]2CN(CC3CCC3)c4cc(ccc4O2)C(=O)N[S](=O)(=O)Cc5ccccc5)c(Cl)c1
OpenEye OEToolkits 2.0.7c1ccc(cc1)CS(=O)(=O)NC(=O)c2ccc3c(c2)N(CC(O3)c4ccc(cc4Cl)Cl)CC5CCC5

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SMILES CANONICAL

CACTVS 3.385Clc1ccc([C@H]2CN(CC3CCC3)c4cc(ccc4O2)C(=O)N[S](=O)(=O)Cc5ccccc5)c(Cl)c1
OpenEye OEToolkits 2.0.7c1ccc(cc1)CS(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H](O3)c4ccc(cc4Cl)Cl)CC5CCC5

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InChI

InChI 1.03InChI=1S/C27H26Cl2N2O4S/c28-21-10-11-22(23(29)14-21)26-16-31(15-18-7-4-8-18)24-13-20(9-12-25(24)35-26)27(32)30-36(33,34)17-19-5-2-1-3-6-19/h1-3,5-6,9-14,18,26H,4,7-8,15-17H2,(H,30,32)/t26-/m1/s1

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InChIKey

InChI 1.03HEKXNQLQQLOBSI-AREMUKBSSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-N-(benzylsulfonyl)-4-(cyclobutylmethyl)-2-(2,4-dichlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
OpenEye OEToolkits 2.0.7(2~{S})-4-(cyclobutylmethyl)-2-(2,4-dichlorophenyl)-~{N}-(phenylmethyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide

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PDB entries

Showing all 1 items

PDB-6ovc:
hMcl1 inhibitor complex

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