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- ChemComp-X2A: (6S,8R)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin-1-yl}carb... -

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Basic information

EntryDatabase: PDB chemical components / ID: X2A
NameName: (6S,8R)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin-1-yl}carbonyl)phenyl]-8-hydroxy-6-(1-hydroxycyclobutyl)-5,7-dioxaspiro[3.4]octane-6,8-dicarboxamide

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Chemical information

Composition
Formula: C50H58N6O8 / Number of atoms: 122 / Formula weight: 871.031 / Formal charge: 0
Others

4mpu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: X2A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MPU
History
Create componentSep 16, 2013
Initial releaseMar 18, 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(N2CCC(c1cccc(c1)CN)CC2)c3cc(ccc3)NC(=O)C5(O)OC(OC45CCC4)(C(=O)Nc8cc(C(=O)N7CCC(c6cccc(c6)CN)CC7)ccc8)C9(O)CCC9
CACTVS 3.385NCc1cccc(c1)[CH]2CCN(CC2)C(=O)c3cccc(NC(=O)[C]4(O)O[C](OC45CCC5)(C(=O)Nc6cccc(c6)C(=O)N7CC[CH](CC7)c8cccc(CN)c8)C9(O)CCC9)c3
OpenEye OEToolkits 1.7.6c1cc(cc(c1)C2CCN(CC2)C(=O)c3cccc(c3)NC(=O)C4(C5(CCC5)OC(O4)(C(=O)Nc6cccc(c6)C(=O)N7CCC(CC7)c8cccc(c8)CN)C9(CCC9)O)O)CN

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SMILES CANONICAL

CACTVS 3.385NCc1cccc(c1)[C@@H]2CCN(CC2)C(=O)c3cccc(NC(=O)[C@]4(O)O[C@](OC45CCC5)(C(=O)Nc6cccc(c6)C(=O)N7CC[C@@H](CC7)c8cccc(CN)c8)C9(O)CCC9)c3
OpenEye OEToolkits 1.7.6c1cc(cc(c1)C2CCN(CC2)C(=O)c3cccc(c3)NC(=O)[C@]4(C5(CCC5)O[C@@](O4)(C(=O)Nc6cccc(c6)C(=O)N7CCC(CC7)c8cccc(c8)CN)C9(CCC9)O)O)CN

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InChI

InChI 1.03InChI=1S/C50H58N6O8/c51-31-33-7-1-9-37(27-33)35-15-23-55(24-16-35)43(57)39-11-3-13-41(29-39)53-45(59)49(62)48(21-6-22-48)63-50(64-49,47(61)19-5-20-47)46(60)54-42-14-4-12-40(30-42)44(58)56-25-17-36(18-26-56)38-10-2-8-34(28-38)32-52/h1-4,7-14,27-30,35-36,61-62H,5-6,15-26,31-32,51-52H2,(H,53,59)(H,54,60)/t49-,50+/m0/s1

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InChIKey

InChI 1.03SNRGDRCFKQFZAO-LOYCUKJKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(6S,8R)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin-1-yl}carbonyl)phenyl]-8-hydroxy-6-(1-hydroxycyclobutyl)-5,7-dioxaspiro[3.4]octane-6,8-dicarboxamide
OpenEye OEToolkits 1.7.6(6S,8R)-N6,N8-bis[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]carbonylphenyl]-8-oxidanyl-6-(1-oxidanylcyclobutyl)-5,7-dioxaspiro[3.4]octane-6,8-dicarboxamide

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PDB entries

Showing all 1 items

PDB-4mpu:
Human beta-tryptase co-crystal structure with (6S,8R)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin-1-yl}carbonyl)phenyl]-8-hydroxy-6-(1-hydroxycyclobutyl)-5,7-dioxaspiro[3.4]octane-6,8-dicarboxamide

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