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- ChemComp-Q57: (2R)-[(3S)-6'-chloro-5-(cyclobutylmethyl)-3',4,4',5-tetrahydro-2H... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q57
NameName: (2R)-[(3S)-6'-chloro-5-(cyclobutylmethyl)-3',4,4',5-tetrahydro-2H,2'H-spiro[1,5-benzoxazepine-3,1'-naphthalen]-7-yl](hydroxy)acetic acid

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Chemical information

Composition
Formula: C25H28ClNO4 / Number of atoms: 59 / Formula weight: 441.947 / Formal charge: 0
Others

6udx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Q57 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6UDX
History
Create componentSep 23, 2019
Initial releaseDec 11, 2019
External linksUniChem / ChemSpider / 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 12.01c5c(Cl)cc4c(C2(COc1ccc(C(O)C(O)=O)cc1N(C2)CC3CCC3)CCC4)c5
CACTVS 3.385O[CH](C(O)=O)c1ccc2OC[C]3(CCCc4cc(Cl)ccc34)CN(CC5CCC5)c2c1
OpenEye OEToolkits 2.0.7c1cc2c(cc1C(C(=O)O)O)N(CC3(CCCc4c3ccc(c4)Cl)CO2)CC5CCC5

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SMILES CANONICAL

CACTVS 3.385O[C@@H](C(O)=O)c1ccc2OC[C@]3(CCCc4cc(Cl)ccc34)CN(CC5CCC5)c2c1
OpenEye OEToolkits 2.0.7c1cc2c(cc1[C@H](C(=O)O)O)N(C[C@@]3(CCCc4c3ccc(c4)Cl)CO2)CC5CCC5

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InChI

InChI 1.03InChI=1S/C25H28ClNO4/c26-19-7-8-20-17(11-19)5-2-10-25(20)14-27(13-16-3-1-4-16)21-12-18(23(28)24(29)30)6-9-22(21)31-15-25/h6-9,11-12,16,23,28H,1-5,10,13-15H2,(H,29,30)/t23-,25+/m1/s1

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InChIKey

InChI 1.03COMWCPYAPXFWGY-NOZRDPDXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-[(3S)-6'-chloro-5-(cyclobutylmethyl)-3',4,4',5-tetrahydro-2H,2'H-spiro[1,5-benzoxazepine-3,1'-naphthalen]-7-yl](hydroxy)acetic acid
OpenEye OEToolkits 2.0.7(2~{R})-2-[(4~{S})-7-chloranyl-5'-(cyclobutylmethyl)spiro[2,3-dihydro-1~{H}-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-2-oxidanyl-ethanoic acid

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PDB entries

Showing all 1 items

PDB-6udx:
X-ray co-crystal structure of compound 7 with Mcl-1

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