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- ChemComp-RJQ: (3~{S},7~{R},10~{R},13~{S})-4-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S}... -

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Basic information

EntryDatabase: PDB chemical components / ID: RJQ
NameName: (3~{S},7~{R},10~{R},13~{S})-4-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl] ...Name: (3~{S},7~{R},10~{R},13~{S})-4-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxamide

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Chemical information

Composition
Formula: C35H41ClN6O6 / Number of atoms: 89 / Formula weight: 677.19 / Formal charge: 0
Others

7aki

Type: non-polymer / PDB classification: HETAIN / Three letter code: RJQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AKI
History
Create componentSep 30, 2020
Initial releaseNov 25, 2020
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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(=O)N[CH](Cc1ccccc1Cl)C(=O)N2CCC[C]23C=C[CH]4CC[CH](N4C3=O)C(=O)N5CC[CH]6C=C[CH]7CC[CH](N7C(=O)[CH]56)C(N)=O
OpenEye OEToolkits 2.0.7CC(=O)NC(Cc1ccccc1Cl)C(=O)N2CCCC23C=CC4CCC(N4C3=O)C(=O)N5CCC6C5C(=O)N7C(CCC7C(=O)N)C=C6

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SMILES CANONICAL

CACTVS 3.385CC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N2CCC[C@]23C=C[C@@H]4CC[C@H](N4C3=O)C(=O)N5CC[C@@H]6C=C[C@H]7CC[C@H](N7C(=O)[C@@H]56)C(N)=O
OpenEye OEToolkits 2.0.7CC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N2CCC[C@]23C=C[C@@H]4CC[C@H](N4C3=O)C(=O)N5CC[C@H]6[C@H]5C(=O)N7[C@H](CC[C@H]7C(=O)N)C=C6

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InChI

InChI 1.03InChI=1S/C35H41ClN6O6/c1-20(43)38-26(19-22-5-2-3-6-25(22)36)31(45)40-17-4-15-35(40)16-13-24-10-12-28(42(24)34(35)48)32(46)39-18-14-21-7-8-23-9-11-27(30(37)44)41(23)33(47)29(21)39/h2-3,5-8,13,16,21,23-24,26-29H,4,9-12,14-15,17-19H2,1H3,(H2,37,44)(H,38,43)/t21-,23-,24-,26-,27-,28-,29-,35+/m0/s1

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InChIKey

InChI 1.03ITMFJTSTZSWDEK-QHVDBZGRSA-N

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PDB entries

Showing all 1 items

PDB-7aki:
ENAH EVH1 in complex with Ac-[2-Cl-F]-[ProM-2]-[ProM-1]-NH2

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