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- ChemComp-6Z4: (3~{S})-8-[2-azanyl-6-[(1~{R})-1-(4-chloranyl-2-phenyl-phenyl)-2,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6Z4
NameName: (3~{S})-8-[2-azanyl-6-[(1~{R})-1-(4-chloranyl-2-phenyl-phenyl)-2,2,2-tris(fluoranyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

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Chemical information

Composition
Formula: C27H27ClF3N5O3 / Number of atoms: 66 / Formula weight: 561.983 / Formal charge: 0
Others

5l01

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6Z4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5L01
History
Create componentJul 27, 2016
Initial releaseJan 25, 2017
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

CACTVS 3.385Nc1nc(O[CH](c2ccc(Cl)cc2c3ccccc3)C(F)(F)F)cc(n1)N4CCC5(CC4)CN[CH](C5)C(O)=O
OpenEye OEToolkits 2.0.5c1ccc(cc1)c2cc(ccc2C(C(F)(F)F)Oc3cc(nc(n3)N)N4CCC5(CC4)CC(NC5)C(=O)O)Cl

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SMILES CANONICAL

CACTVS 3.385Nc1nc(O[C@H](c2ccc(Cl)cc2c3ccccc3)C(F)(F)F)cc(n1)N4CCC5(CC4)CN[C@@H](C5)C(O)=O
OpenEye OEToolkits 2.0.5c1ccc(cc1)c2cc(ccc2[C@H](C(F)(F)F)Oc3cc(nc(n3)N)N4CCC5(CC4)C[C@H](NC5)C(=O)O)Cl

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InChI

InChI 1.03InChI=1S/C27H27ClF3N5O3/c28-17-6-7-18(19(12-17)16-4-2-1-3-5-16)23(27(29,30)31)39-22-13-21(34-25(32)35-22)36-10-8-26(9-11-36)14-20(24(37)38)33-15-26/h1-7,12-13,20,23,33H,8-11,14-15H2,(H,37,38)(H2,32,34,35)/t20-,23+/m0/s1

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InChIKey

InChI 1.03ZNSPHKJFQDEABI-NZQKXSOJSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5(3~{S})-8-[2-azanyl-6-[(1~{R})-1-(4-chloranyl-2-phenyl-phenyl)-2,2,2-tris(fluoranyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

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PDB entries

Showing all 1 items

PDB-5l01:
Tryptophan 5-hydroxylase in complex with inhibitor (3~{S})-8-[2-azanyl-6-[(1~{R})-1-(4-chloranyl-2-phenyl-phenyl)-2,2,2-tris(fluoranyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

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