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- ChemComp-J6B: ~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-azanyl-3-oxi... -

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Basic information

EntryDatabase: PDB chemical components / ID: J6B
NameName: ~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-azanyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-3-fluoranyl-4-[2-(4- ...Name: ~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-azanyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-3-fluoranyl-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide

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Chemical information

Composition
Formula: C27H37FN6O4S / Number of atoms: 76 / Formula weight: 560.684 / Formal charge: 0
Others

6qm0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J6B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QM0
History
Create componentFeb 1, 2019
Initial releaseFeb 19, 2020
External linksUniChem / ChemSpider / PubChem / 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 3.385CC(C)C[CH](NC(=O)c1ccc(c(F)c1)c2csc(n2)N3CCN(C)CC3)C(=O)N4C[CH](N)[CH]5OC[CH](O)[CH]45
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)N1CC(C2C1C(CO2)O)N)NC(=O)c3ccc(c(c3)F)c4csc(n4)N5CCN(CC5)C

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](NC(=O)c1ccc(c(F)c1)c2csc(n2)N3CCN(C)CC3)C(=O)N4C[C@@H](N)[C@H]5OC[C@H](O)[C@@H]45
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N1C[C@H]([C@@H]2[C@H]1[C@H](CO2)O)N)NC(=O)c3ccc(c(c3)F)c4csc(n4)N5CCN(CC5)C

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InChI

InChI 1.03InChI=1S/C27H37FN6O4S/c1-15(2)10-20(26(37)34-12-19(29)24-23(34)22(35)13-38-24)30-25(36)16-4-5-17(18(28)11-16)21-14-39-27(31-21)33-8-6-32(3)7-9-33/h4-5,11,14-15,19-20,22-24,35H,6-10,12-13,29H2,1-3H3,(H,30,36)/t19-,20+,22+,23-,24-/m1/s1

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InChIKey

InChI 1.03ZHJAUJFKEWMTLB-WPMOPGCQSA-N

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PDB entries

Showing all 1 items

PDB-6qm0:
Cathepsin-K in complex with amino-oxaazabicyclo[3.3.0]octanyl containing inhibitor

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