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- ChemComp-8SE: (3~{S},7~{R},10~{R},13~{S})-4-[[(3~{S},7~{R},10~{R},13~{S})-4-[(2... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8SE
NameName: (3~{S},7~{R},10~{R},13~{S})-4-[[(3~{S},7~{R},10~{R},13~{S})-4-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-en-13-yl]carbonyl]-2- ...Name: (3~{S},7~{R},10~{R},13~{S})-4-[[(3~{S},7~{R},10~{R},13~{S})-4-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-en-13-yl]carbonyl]-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid

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Chemical information

Composition
Formula: C35H40ClN5O7 / Number of atoms: 88 / Formula weight: 678.174 / Formal charge: 0
Others

5naj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8SE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NAJ
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 3.385CC(=O)N[CH](Cc1ccccc1Cl)C(=O)N2CC[CH]3C=C[CH]4CC[CH](N4C(=O)[CH]23)C(=O)N5CC[CH]6C=C[CH]7CC[CH](N7C(=O)[CH]56)C(O)=O
OpenEye OEToolkits 2.0.6CC(=O)NC(Cc1ccccc1Cl)C(=O)N2CCC3C2C(=O)N4C(CCC4C(=O)N5CCC6C5C(=O)N7C(CCC7C(=O)O)C=C6)C=C3

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SMILES CANONICAL

CACTVS 3.385CC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N2CC[C@@H]3C=C[C@H]4CC[C@H](N4C(=O)[C@@H]23)C(=O)N5CC[C@@H]6C=C[C@H]7CC[C@H](N7C(=O)[C@@H]56)C(O)=O
OpenEye OEToolkits 2.0.6CC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N2CC[C@H]3[C@H]2C(=O)N4[C@H](CC[C@H]4C(=O)N5CC[C@H]6[C@H]5C(=O)N7[C@H](CC[C@H]7C(=O)O)C=C6)C=C3

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InChI

InChI 1.03InChI=1S/C35H40ClN5O7/c1-19(42)37-26(18-22-4-2-3-5-25(22)36)31(43)38-16-14-20-6-8-23-10-12-27(40(23)33(45)29(20)38)32(44)39-17-15-21-7-9-24-11-13-28(35(47)48)41(24)34(46)30(21)39/h2-9,20-21,23-24,26-30H,10-18H2,1H3,(H,37,42)(H,47,48)/t20-,21-,23-,24-,26-,27-,28-,29-,30-/m0/s1

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InChIKey

InChI 1.03VTQUUKLGUPHTFW-DSSIVCCYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(3~{S},7~{R},10~{R},13~{S})-4-[[(3~{S},7~{R},10~{R},13~{S})-4-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-en-13-yl]carbonyl]-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid

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PDB entries

Showing all 1 items

PDB-5naj:
ENAH EVH1 in complex with Ac-[2-Cl-F]-[ProM-1]-[ProM-1]-OH

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