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- ChemComp-N6I: (3M)-4-{[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}-3-[4-methy... -

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Basic information

EntryDatabase: PDB chemical components / ID: N6I
NameName: (3M)-4-{[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}-3-[4-methyl-6-(morpholin-4-yl)-1H-benzimidazol-2-yl]pyridin-2(1H)-one

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Chemical information

Composition
Formula: C25H26ClN5O3 / Number of atoms: 60 / Formula weight: 479.959 / Formal charge: 0
Others

7ug5

Type: non-polymer / PDB classification: HETAIN / Three letter code: N6I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7UG5
History
Create componentMar 24, 2022
Initial releaseApr 5, 2023
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 12.01Clc1cccc(c1)C(O)CNC=1C=CNC(=O)C=1c1nc2c(cc(cc2C)N2CCOCC2)[NH]1
CACTVS 3.385Cc1cc(cc2[nH]c(nc12)C3=C(NC[CH](O)c4cccc(Cl)c4)C=CNC3=O)N5CCOCC5
OpenEye OEToolkits 2.0.7Cc1cc(cc2c1nc([nH]2)C3=C(C=CNC3=O)NCC(c4cccc(c4)Cl)O)N5CCOCC5

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SMILES CANONICAL

CACTVS 3.385Cc1cc(cc2[nH]c(nc12)C3=C(NC[C@@H](O)c4cccc(Cl)c4)C=CNC3=O)N5CCOCC5
OpenEye OEToolkits 2.0.7Cc1cc(cc2c1nc([nH]2)C3=C(C=CNC3=O)NC[C@H](c4cccc(c4)Cl)O)N5CCOCC5

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InChI

InChI 1.03InChI=1S/C25H26ClN5O3/c1-15-11-18(31-7-9-34-10-8-31)13-20-23(15)30-24(29-20)22-19(5-6-27-25(22)33)28-14-21(32)16-3-2-4-17(26)12-16/h2-6,11-13,21,32H,7-10,14H2,1H3,(H,29,30)(H2,27,28,33)/t21-/m1/s1

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InChIKey

InChI 1.03ZWVZORIKUNOTCS-OAQYLSRUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3M)-4-{[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}-3-[4-methyl-6-(morpholin-4-yl)-1H-benzimidazol-2-yl]pyridin-2(1H)-one
OpenEye OEToolkits 2.0.74-[[(2~{S})-2-(3-chlorophenyl)-2-oxidanyl-ethyl]amino]-3-(4-methyl-6-morpholin-4-yl-1~{H}-benzimidazol-2-yl)-1~{H}-pyridin-2-one

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PDB entries

Showing all 6 items

PDB-7ug5:
Second bromodomain of BRD3 liganded with BMS-536924

PDB-7uge:
Bromodomain of CBP liganded with BMS-536924

PDB-7ugf:
First bromodomain of BRD4 liganded with BMS-536924

PDB-7ugi:
Bromodomain of EP300 liganded with BMS-536924

PDB-7ugl:
Bromodomain of CBP liganded with BMS-536924 and SGC-CBP30

PDB-8fup:
Bromodomain of CBP liganded with BMS-536924 and CCS-1477

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