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- ChemComp-3VZ: {6-(3,5-diaminophenyl)-1-[4-(propan-2-yl)benzyl]-1H-indol-3-yl}ac... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3VZ
NameName: {6-(3,5-diaminophenyl)-1-[4-(propan-2-yl)benzyl]-1H-indol-3-yl}acetic acid

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Chemical information

Composition
Formula: C26H27N3O2 / Number of atoms: 58 / Formula weight: 413.511 / Formal charge: 0
Others

4wxr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3VZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WXR
History
Create componentNov 21, 2014
Initial releaseDec 23, 2015
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 12.01O=C(O)Cc2c1ccc(cc1n(c2)Cc3ccc(cc3)C(C)C)c4cc(N)cc(N)c4
CACTVS 3.385CC(C)c1ccc(Cn2cc(CC(O)=O)c3ccc(cc23)c4cc(N)cc(N)c4)cc1
OpenEye OEToolkits 1.9.2CC(C)c1ccc(cc1)Cn2cc(c3c2cc(cc3)c4cc(cc(c4)N)N)CC(=O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)c1ccc(Cn2cc(CC(O)=O)c3ccc(cc23)c4cc(N)cc(N)c4)cc1
OpenEye OEToolkits 1.9.2CC(C)c1ccc(cc1)Cn2cc(c3c2cc(cc3)c4cc(cc(c4)N)N)CC(=O)O

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InChI

InChI 1.03InChI=1S/C26H27N3O2/c1-16(2)18-5-3-17(4-6-18)14-29-15-21(12-26(30)31)24-8-7-19(11-25(24)29)20-9-22(27)13-23(28)10-20/h3-11,13,15-16H,12,14,27-28H2,1-2H3,(H,30,31)

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InChIKey

InChI 1.03VQXYFFBYBKESTK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{6-(3,5-diaminophenyl)-1-[4-(propan-2-yl)benzyl]-1H-indol-3-yl}acetic acid
OpenEye OEToolkits 1.9.22-[6-[3,5-bis(azanyl)phenyl]-1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]ethanoic acid

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PDB entries

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PDB-4wxr:
X-ray crystal structure of NS3 Helicase from HCV with a bound inhibitor at 2.42 A resolution

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