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- ChemComp-2BV: (R)-(cyclohexylmethyl)[(2S)-3-{[(1S)-1-(3,4-dichlorophenyl)ethyl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2BV
NameName: (R)-(cyclohexylmethyl)[(2S)-3-{[(1S)-1-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropyl]phosphinic acid
Synonyms: CGP 54626

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Chemical information

Composition
Formula: C18H28Cl2NO3P / Number of atoms: 53 / Formula weight: 408.3 / Formal charge: 0
Others

4mr7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2BV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MR7
History
Create componentSep 19, 2013
Initial releaseDec 11, 2013
Modify synonymsMar 1, 2021
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 12.01Clc1ccc(cc1Cl)C(NCC(O)CP(=O)(O)CC2CCCCC2)C
CACTVS 3.385C[CH](NC[CH](O)C[P](O)(=O)CC1CCCCC1)c2ccc(Cl)c(Cl)c2
OpenEye OEToolkits 1.7.6CC(c1ccc(c(c1)Cl)Cl)NCC(CP(=O)(CC2CCCCC2)O)O

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SMILES CANONICAL

CACTVS 3.385C[C@H](NC[C@H](O)C[P](O)(=O)CC1CCCCC1)c2ccc(Cl)c(Cl)c2
OpenEye OEToolkits 1.7.6C[C@@H](c1ccc(c(c1)Cl)Cl)NC[C@@H](CP(=O)(CC2CCCCC2)O)O

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InChI

InChI 1.03InChI=1S/C18H28Cl2NO3P/c1-13(15-7-8-17(19)18(20)9-15)21-10-16(22)12-25(23,24)11-14-5-3-2-4-6-14/h7-9,13-14,16,21-22H,2-6,10-12H2,1H3,(H,23,24)/t13-,16-/m0/s1

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InChIKey

InChI 1.03JGGVBBYJRQOPPA-BBRMVZONSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(R)-(cyclohexylmethyl)[(2S)-3-{[(1S)-1-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropyl]phosphinic acid
OpenEye OEToolkits 1.7.6cyclohexylmethyl-[(2S)-3-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxidanyl-propyl]phosphinic acid

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PDB entries

Showing all 4 items

PDB-4mr7:
Crystal structure of the extracellular domain of human GABA(B) receptor bound to the antagonist CGP54626

PDB-7c7s:
Cryo-EM structure of the CGP54626-bound human GABA(B) receptor in inactive state.

PDB-7cum:
Cryo-EM structure of human GABA(B) receptor bound to the antagonist CGP54626

PDB-9jqx:
CGP54626-bound-DGABAB

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