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- ChemComp-6VZ: (2~{S},4~{S})-1-[4-(aminomethyl)-3-methoxy-phenyl]carbonyl-4-[4-(... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6VZ
NameName: (2~{S},4~{S})-1-[4-(aminomethyl)-3-methoxy-phenyl]carbonyl-4-[4-(2-cyclopropylethoxy)-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin-7-yl]-~{N}-methyl-pyrrolidine-2-carboxamide

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Chemical information

Composition
Formula: C27H36N6O4 / Number of atoms: 73 / Formula weight: 508.613 / Formal charge: 0
Others

5lgo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6VZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5LGO
History
Create componentJul 8, 2016
Initial releaseAug 10, 2016
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 3.385CNC(=O)[CH]1C[CH](CN1C(=O)c2ccc(CN)c(OC)c2)N3CCc4c(C3)ncnc4OCCC5CC5
OpenEye OEToolkits 2.0.5CNC(=O)C1CC(CN1C(=O)c2ccc(c(c2)OC)CN)N3CCc4c(ncnc4OCCC5CC5)C3

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SMILES CANONICAL

CACTVS 3.385CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c2ccc(CN)c(OC)c2)N3CCc4c(C3)ncnc4OCCC5CC5
OpenEye OEToolkits 2.0.5CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c2ccc(c(c2)OC)CN)N3CCc4c(ncnc4OCCC5CC5)C3

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InChI

InChI 1.03InChI=1S/C27H36N6O4/c1-29-25(34)23-12-20(14-33(23)27(35)18-5-6-19(13-28)24(11-18)36-2)32-9-7-21-22(15-32)30-16-31-26(21)37-10-8-17-3-4-17/h5-6,11,16-17,20,23H,3-4,7-10,12-15,28H2,1-2H3,(H,29,34)/t20-,23-/m0/s1

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InChIKey

InChI 1.03PZBPHXPZLFDRAP-REWPJTCUSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5(2~{S},4~{S})-1-[4-(aminomethyl)-3-methoxy-phenyl]carbonyl-4-[4-(2-cyclopropylethoxy)-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin-7-yl]-~{N}-methyl-pyrrolidine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-5lgo:
Trypsin inhibitors for the treatment of pancreatitis - cpd 15

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