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- ChemComp-B4I: 4-({(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phe... -

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Basic information

EntryDatabase: PDB chemical components / ID: B4I
NameName: 4-({(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl}methyl)-3-nitrobenzoic acid

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Chemical information

Composition
Formula: C27H26Cl2N2O6 / Number of atoms: 63 / Formula weight: 545.411 / Formal charge: 0
Others

7ssb

Type: non-polymer / PDB classification: HETAIN / Three letter code: B4I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7SSB
History
Create componentNov 11, 2021
Initial releaseAug 24, 2022
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01Clc1cc(cc(Cl)c1)C(CO)OC1CCCN(Cc2ccc(cc2[N+]([O-])=O)C(=O)O)C1c1ccccc1
CACTVS 3.385OC[CH](O[CH]1CCCN(Cc2ccc(cc2[N+]([O-])=O)C(O)=O)[CH]1c3ccccc3)c4cc(Cl)cc(Cl)c4
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2C(CCCN2Cc3ccc(cc3[N+](=O)[O-])C(=O)O)OC(CO)c4cc(cc(c4)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385OC[C@@H](O[C@H]1CCCN(Cc2ccc(cc2[N+]([O-])=O)C(O)=O)[C@H]1c3ccccc3)c4cc(Cl)cc(Cl)c4
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@H]2[C@H](CCCN2Cc3ccc(cc3[N+](=O)[O-])C(=O)O)O[C@H](CO)c4cc(cc(c4)Cl)Cl

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InChI

InChI 1.03InChI=1S/C27H26Cl2N2O6/c28-21-11-20(12-22(29)14-21)25(16-32)37-24-7-4-10-30(26(24)17-5-2-1-3-6-17)15-19-9-8-18(27(33)34)13-23(19)31(35)36/h1-3,5-6,8-9,11-14,24-26,32H,4,7,10,15-16H2,(H,33,34)/t24-,25+,26-/m0/s1

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InChIKey

InChI 1.03REDPQDQMPNUDEP-NXCFDTQHSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-({(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl}methyl)-3-nitrobenzoic acid
OpenEye OEToolkits 2.0.74-[[(2~{S},3~{S})-3-[(1~{S})-1-[3,5-bis(chloranyl)phenyl]-2-oxidanyl-ethoxy]-2-phenyl-piperidin-1-yl]methyl]-3-nitro-benzoic acid

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PDB entries

Showing all 1 items

PDB-7ssb:
Co-structure of PKG1 regulatory domain with compound 33

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