BIRD-PRD_002397: Unknown entry

Basic information

• Entry: Database: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_002397
• Status: Status: REF ONLY

BIRD information

• Type: Cyclic peptide / Inhibitor
• Downloads: Molecular definition / Chemical definition

Chemical information

Composition

Formula: C₄₁H₇₂N₁₄O₁₀S / Formula weight: 953.163

• Others: Type: peptide-like

History

• External links: UniChem / ChemSpider / Wikipedia search / Google search

Details

SMILES

• CACTVS 3.385: CC(C)C[CH]1NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCC(O)=O)NC(=O)[CH]2CCCN2C(=O)[CH](NC(=O)[CH]3CCCN3C(=O)[CH](CS)NC1=O)C(C)C
• OpenEye OEToolkits 2.0.7: CC(C)CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CCC(=O)O)C(C)C)CS

SMILES CANONICAL

• CACTVS 3.385: CC(C)C[C@@H]1NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](CS)NC1=O)C(C)C
• OpenEye OEToolkits 2.0.7: CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N1)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CCC(=O)O)C(C)C)CS

SYSTEMATIC NAME

• OpenEye OEToolkits 2.0.7: [[3-[(3~{S},6~{S},12~{S},15~{S},18~{R},21~{R},24~{S},27~{S})-18-[3-[[azaniumylidene(azanyl)methyl]amino]propyl]-24-(3-hydroxy-3-oxopropyl)-15-(2-methylpropyl)-2,5,11,14,17,20,23,26-octakis(oxidanylidene)-3-propan-2-yl-12-(sulfanylmethyl)-1,4,10,13,16,19,22,25-octazatricyclo[25.3.0.0^{6,10}]triacontan-21-yl]propylamino]-azanyl-methylidene]azanium #

PDB entries

Showing all 1 items

PDB-6xbe:
Structure of NDM-1 in complex with macrocycle inhibitor NDM1i-1F