BIRD-PRD_000456: ACE-ALC-ARG-ALA-ODA-SER-LEU-NH2

Basic information

• Entry: Database: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000456
• Status: Status: REF ONLY
• Name: ACE-ALC-ARG-ALA-ODA-SER-LEU-NH2

BIRD information

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

Synonyms

• (4S,7S)-7-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide (PubChem)

Annotation

• Function: Inhibitor of antigen presentation by HLA-DR class II MHC molecules / Info source: PubMed: 10841792

External info

• ChemSpider: 4593630
• PubChem: 5497015

Family

Ac-(Cha)RA(Odapdc) containing peptide analog

ACE-ALC-ARG-ALA-ODA-SER-LEU-NH2

Chemical information

Composition

Formula: C₃₉H₆₇N₁₂O₁₀ / Formula weight: 864.024

• Others: Type: peptide-like

History

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

Details

SMILES

• ACDLabs 12.01: O=C(N)C(NC(=O)C(NC(=O)C3N2C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)CC1CCCCC1)CCCNC(=[NH2+])\N)C)CCC(=O)N2CCC3)CO)CC(C)C
• CACTVS 3.370: CC(C)C[CH](NC(=O)[CH](CO)NC(=O)[CH]1CCCN2N1C(=O)[CH](CCC2=O)NC(=O)[CH](C)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CC3CCCCC3)NC(C)=O)C(N)=O
• OpenEye OEToolkits 1.7.6: CC(C)CC(C(=O)N)NC(=O)C(CO)NC(=O)C1CCCN2N1C(=O)C(CCC2=O)NC(=O)C(C)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CC3CCCCC3)NC(=O)C

SMILES CANONICAL

• CACTVS 3.370: CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN2N1C(=O)[C@H](CCC2=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC3CCCCC3)NC(C)=O)C(N)=O
• OpenEye OEToolkits 1.7.6: C[C@@H](C(=O)N[C@H]1CCC(=O)N2CCC[C@H](N2C1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@H](CC3CCCCC3)NC(=O)C

InChI

• InChI 1.03: InChI=1S/C39H66N12O10/c1-21(2)18-27(32(40)55)48-36(59)29(20-52)49-37(60)30-13-9-17-50-31(54)15-14-26(38(61)51(30)50)47-33(56)22(3)44-34(57)25(12-8-16-43-39(41)42)46-35(58)28(45-23(4)53)19-24-10-6-5-7-11-24/h21-22,24-30,52H,5-20H2,1-4H3,(H2,40,55)(H,44,57)(H,45,53)(H,46,58)(H,47,56)(H,48,59)(H,49,60)(H4,41,42,43)/p+1/t22?,25?,26?,27-,28?,29+,30-/m1/s1

InChIKey

• InChI 1.03: QEKRSNWQHABWQX-QKWKVEPTSA-O

SYSTEMATIC NAME

• ACDLabs 12.01: N-acetyl-3-cyclohexyl-L-alanyl-N~5~-[amino(iminio)methyl]-L-ornithyl-N-[(4R,7R)-4-{[(2S)-1-{[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino}-3-hydroxy-1-oxopropan-2-yl]carbamoyl}-6,10-dioxooctahydro-6H-pyridazino[1,2-a][1,2]diazepin-7-yl]-L-alaninamide
• OpenEye OEToolkits 1.7.6: [[[(4S)-4-[[(2S)-2-acetamido-3-cyclohexyl-propanoyl]amino]-5-[[(2S)-1-[[(4S,7S)-4-[[(2S)-1-[[(2S)-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]carbamoyl]-6,10-bis(oxidanylidene)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a][1,2]diazepin-7-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentyl]amino]-azanyl-methylidene]azanium

PDB entries

Showing all 1 items

PDB-1d5z:
X-RAY CRYSTAL STRUCTURE OF HLA-DR4 COMPLEXED WITH PEPTIDOMIMETIC AND SEB