BIRD-PRD_001012: Pyrrhocoricin

Basic information

• Entry: Database: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_001012
• Status: Status: REF ONLY
• Name: Pyrrhocoricin

BIRD information

• Type: Polypeptide / Antimicrobial
• Downloads: Molecular definition / Chemical definition

Source

• Pyrrhocoris apterus (insect), :

Chemical information

Composition

Formula: C₇₂H₁₂₀N₁₆O₁₈ / Formula weight: 1497.82

• Others: Type: peptide-like

History

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

Details

SMILES

• ACDLabs 12.01: O=C(O)CC(NC(=O)C(N)C(C)C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2C(C(=O)NC(C(=O)N1C(C(=O)NC(C(=O)NC(C(=O)O)C(O)C)C(O)C)CCC1)CCCNC(=[NH2+])\N)CCC2)CC3CCCCC3)CC4CCCCC4)Cc5ccc(O)cc5)CC(C)C)CCCC[NH3+]
• CACTVS 3.370: CC(C)C[CH](NC(=O)C(CCCC[NH3+])NC(=O)C(CC(O)=O)NC(=O)C(N)C(C)C)C(=O)N[CH](Cc1ccc(O)cc1)C(=O)N[CH](CC2CCCCC2)C(=O)N[CH](CC3CCCCC3)C(=O)N4CCC[CH]4C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N5CCC[CH]5C(=O)N[CH]([CH](C)O)C(=O)NC(C(C)O)C(O)=O
• OpenEye OEToolkits 1.7.6: CC(C)CC(C(=O)NC(Cc1ccc(cc1)O)C(=O)NC(CC2CCCCC2)C(=O)NC(CC3CCCCC3)C(=O)N4CCCC4C(=O)NC(CCCNC(=[NH2+])N)C(=O)N5CCCC5C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CCCC[NH3+])NC(=O)C(CC(=O)O)NC(=O)C(C(C)C)N

SMILES CANONICAL

• CACTVS 3.370: CC(C)C[C@H](NC(=O)C(CCCC[NH3+])NC(=O)C(CC(O)=O)NC(=O)C(N)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CC3CCCCC3)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N5CCC[C@H]5C(=O)N[C@@H]([C@@H](C)O)C(=O)NC(C(C)O)C(O)=O
• OpenEye OEToolkits 1.7.6: C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC3CCCCC3)NC(=O)[C@H](CC4CCCCC4)NC(=O)[C@H](Cc5ccc(cc5)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)N)O

InChI

• InChI 1.03: InChI=1S/C72H118N16O18/c1-39(2)34-49(80-60(94)47(22-13-14-30-73)78-64(98)52(38-56(92)93)83-67(101)57(74)40(3)4)61(95)81-51(36-45-26-28-46(91)29-27-45)62(96)82-50(35-43-18-9-7-10-19-43)63(97)84-53(37-44-20-11-8-12-21-44)70(104)88-33-16-24-54(88)65(99)79-48(23-15-31-77-72(75)76)69(103)87-32-17-25-55(87)66(100)85-58(41(5)89)68(102)86-59(42(6)90)71(105)106/h26-29,39-44,47-55,57-59,89-91H,7-25,30-38,73-74H2,1-6H3,(H,78,98)(H,79,99)(H,80,94)(H,81,95)(H,82,96)(H,83,101)(H,84,97)(H,85,100)(H,86,102)(H,92,93)(H,105,106)(H4,75,76,77)/p+2

InChIKey

• InChI 1.03: BYZTWEMMKSBJCA-UHFFFAOYSA-P

SYSTEMATIC NAME

• ACDLabs 12.01: valyl-alpha-aspartyl-6-ammonionorleucyl-L-leucyl-L-tyrosyl-3-cyclohexyl-L-alanyl-3-cyclohexyl-L-alanyl-L-prolyl-N~5~-[amino(iminio)methyl]-L-ornithyl-L-prolyl-L-threonylthreonine
• OpenEye OEToolkits 1.7.6: [[[(4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azaniumyl-2-[[(2S)-2-[[(2S)-2-azanyl-3-methyl-butanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-cyclohexyl-propanoyl]amino]-3-cyclohexyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-5-[(2S)-2-[[(2S,3R)-1-[[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxidanylidene-pentyl]amino]-azanyl-methylidene]azanium

PDB entries

Showing all 1 items

PDB-4hy9:
Crystal structure of the substrate binding domain of E.coli DnaK in complex with pyrrhocoricin_LYZZ (residues 1 to 11)