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- ChemComp-8S8: (3~{S},6~{S},7~{R},9~{a}~{R})-6-[[(3~{S},6~{R},8~{a}~{S})-1'-[(2~... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8S8
NameName: (3~{S},6~{S},7~{R},9~{a}~{R})-6-[[(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},6~{S},7~{R},9~{a}~{R})-6-[[(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]carbonylamino]-7-methyl-5-oxidanylidene-1,2,3,6,7,9~{a}-hexahydropyrrolo[1,2-a]azepine-3-carboxylic acid

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Chemical information

Composition
Formula: C34H40ClN5O7 / Number of atoms: 87 / Formula weight: 666.164 / Formal charge: 0
Others

5nbf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8S8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NBF
History
Create componentMar 2, 2017
Initial releaseMay 24, 2017
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 3.385C[CH]1C=C[CH]2CC[CH](N2C(=O)[CH]1NC(=O)[CH]3CC[CH]4C=C[C]5(CCCN5C(=O)[CH](Cc6ccccc6Cl)NC(C)=O)C(=O)N34)C(O)=O
OpenEye OEToolkits 2.0.6CC1C=CC2CCC(N2C(=O)C1NC(=O)C3CCC4N3C(=O)C5(CCCN5C(=O)C(Cc6ccccc6Cl)NC(=O)C)C=C4)C(=O)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1C=C[C@H]2CC[C@H](N2C(=O)[C@H]1NC(=O)[C@@H]3CC[C@H]4C=C[C@]5(CCCN5C(=O)[C@H](Cc6ccccc6Cl)NC(C)=O)C(=O)N34)C(O)=O
OpenEye OEToolkits 2.0.6C[C@@H]1C=C[C@H]2CC[C@H](N2C(=O)[C@H]1NC(=O)[C@@H]3CC[C@@H]4N3C(=O)[C@@]5(CCCN5C(=O)[C@H](Cc6ccccc6Cl)NC(=O)C)C=C4)C(=O)O

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InChI

InChI 1.03InChI=1S/C34H40ClN5O7/c1-19-8-9-22-11-13-27(32(45)46)39(22)31(44)28(19)37-29(42)26-12-10-23-14-16-34(33(47)40(23)26)15-5-17-38(34)30(43)25(36-20(2)41)18-21-6-3-4-7-24(21)35/h3-4,6-9,14,16,19,22-23,25-28H,5,10-13,15,17-18H2,1-2H3,(H,36,41)(H,37,42)(H,45,46)/t19-,22+,23+,25+,26+,27+,28+,34-/m1/s1

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InChIKey

InChI 1.03WKURYOLGXNZIGX-WKYFTVTDSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(3~{S},6~{S},7~{R},9~{a}~{R})-6-[[(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]carbonylamino]-7-methyl-5-oxidanylidene-1,2,3,6,7,9~{a}-hexahydropyrrolo[1,2-a]azepine-3-carboxylic acid

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PDB entries

Showing all 1 items

PDB-5nbf:
ENAH EVH1 in complex with Ac-[2-Cl-F]-[ProM-2]-[ProM-3]-OH

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