BIRD-PRD_001088: D-peptide inhibitor

Basic information

• Entry: Database: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_001088
• Status: Status: REF ONLY
• Name: D-peptide inhibitor

BIRD information

• Type: Peptide-like / Inhibitor
• Downloads: Molecular definition / Chemical definition / Family definition

Synonyms

• (D)PMI-alpha, (TNWYANLEKLLR) (PDB)

Annotation

• Function: inhibitor of p53-MDM2 interaction / Info source: PubMed: 20660730

Family

D-peptide inhibitor

D-peptide inhibitor DPMI-delta / D-peptide inhibitor / D-peptide inhibitor

Chemical information

Composition

Formula: C₇₅H₁₀₆N₁₇O₁₇ / Formula weight: 1517.748

• Others: Type: peptide-like

History

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

Details

SMILES

• ACDLabs 12.01: O=C(NC(C(=O)O)CCCNC(=[NH2+])/N)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C5N(C(=O)C(NC(=O)C(NC(=O)C(N)CC(=O)O)Cc2c1ccccc1nc2)Cc4c3ccccc3nc4)CCC5)CC(C)C)C)Cc6ccccc6)CCC(=O)O)C)CC(C)C)CC(C)C
• CACTVS 3.370: CC(C)C[CH](NC(=O)[CH](C)NC(=O)[CH](CCC(O)=O)NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](C)NC(=O)[CH](CC(C)C)NC(=O)[CH]2CCCN2C(=O)[CH](Cc3c[nH]c4ccccc34)NC(=O)[CH](Cc5c[nH]c6ccccc56)NC(=O)[CH](N)CC(O)=O)C(=O)N[CH](CC(C)C)C(=O)N[CH](CCCNC(N)=[NH2+])C(O)=O
• OpenEye OEToolkits 1.7.6: CC(C)CC(C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=[NH2+])N)C(=O)O)NC(=O)C2CCCN2C(=O)C(Cc3c[nH]c4c3cccc4)NC(=O)C(Cc5c[nH]c6c5cccc6)NC(=O)C(CC(=O)O)N

SMILES CANONICAL

• CACTVS 3.370: CC(C)C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H](Cc5c[nH]c6ccccc56)NC(=O)[C@H](N)CC(O)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCNC(N)=[NH2+])C(O)=O
• OpenEye OEToolkits 1.7.6: C[C@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCNC(=[NH2+])N)C(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc3c[nH]c4c3cccc4)NC(=O)[C@@H](Cc5c[nH]c6c5cccc6)NC(=O)[C@@H](CC(=O)O)N

InChI

• InChI 1.03: InChI=1S/C75H105N17O17/c1-39(2)30-54(90-72(106)60-25-17-29-92(60)73(107)59(35-46-38-81-51-23-15-13-21-48(46)51)91-71(105)58(88-65(99)49(76)36-62(95)96)34-45-37-80-50-22-14-12-20-47(45)50)67(101)83-43(8)64(98)87-57(33-44-18-10-9-11-19-44)70(104)84-52(26-27-61(93)94)66(100)82-42(7)63(97)86-55(31-40(3)4)69(103)89-56(32-41(5)6)68(102)85-53(74(108)109)24-16-28-79-75(77)78/h9-15,18-23,37-43,49,52-60,80-81H,16-17,24-36,76H2,1-8H3,(H,82,100)(H,83,101)(H,84,104)(H,85,102)(H,86,97)(H,87,98)(H,88,99)(H,89,103)(H,90,106)(H,91,105)(H,93,94)(H,95,96)(H,108,109)(H4,77,78,79)/p+1/t42-,43-,49-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m1/s1

InChIKey

• InChI 1.03: ZEUMBESJMNEXFU-BXCAZVQPSA-O

SYSTEMATIC NAME

• ACDLabs 12.01: D-alpha-aspartyl-D-tryptophyl-D-tryptophyl-D-prolyl-D-leucyl-D-alanyl-D-phenylalanyl-D-alpha-glutamyl-D-alanyl-D-leucyl-D-leucyl-N~5~-[amino(iminio)methyl]-D-ornithine
• OpenEye OEToolkits 1.7.6: [azanyl-[[(4R)-4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(2R)-2-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidin-2-yl]carbonylamino]-4-methyl-pentanoyl]amino]propanoyl]amino]-3-phenyl-propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentyl]amino]methylidene]azanium

PDB entries

Showing all 1 items

PDB-3iwy:
Crystal structure of human MDM2 complexed with D-peptide (12 residues)