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- BIRD-PRD_000921: Noxa BH3 peptide (cysteine-mediated cross-linked) -

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ID or keywords:

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000921
StatusStatus: REF ONLY
NameNoxa BH3 peptide (cysteine-mediated cross-linked)

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BIRD information

TypePolypeptide / Anticancer
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C106H179N33O25S2 / Formula weight: 2379.892
OthersType: peptide-like
History
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[CH](C)[CH]1NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CC(C)C)NC(=O)[CH](CSCc2ccc(cc2)c3ccc(CSC[CH](NC(=O)[CH](CC(O)=O)NC(=O)CNC1=O)C(=O)N[CH](C(C)C)C(=O)N[CH](CC(N)=O)C(=O)N[CH](CC(C)C)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](CCC(N)=O)C(=O)N[CH](CCCC[NH3+])C(=O)N[CH](CC(C)C)C(=O)N[CH](CC(C)C)C(=O)N[CH](CC(N)=O)C(N)=O)cc3)NC(=O)[CH](C)NC(=O)[CH](C)NC(C)=O
OpenEye OEToolkits 1.9.2CCC(C)C1C(=O)NCC(=O)NC(C(=O)NC(C[S]2[CH2]2c3ccc(cc3)-c4ccc(cc4)[CH2]5[S]5CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CC(C)C)NC(=O)C(C)NC(=O)C(C)NC(=O)C)C(=O)NC(C(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CCC(=O)N)C(=O)NC(CCCC[NH3+])C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)N)CC(=O)O

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SMILES CANONICAL

CACTVS 3.385CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CSCc2ccc(cc2)c3ccc(CSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(N)=O)cc3)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(C)=O
OpenEye OEToolkits 1.9.2CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C[S]2[CH2]2c3ccc(cc3)-c4ccc(cc4)[CH2]5[S]5C[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N)CC(=O)O

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PDB entries

Showing all 2 items

PDB-4g35:
Mcl-1 in complex with a biphenyl cross-linked Noxa peptide.

PDB-4g35:
Mcl-1 in complex with a biphenyl cross-linked Noxa peptide.

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