BIRD-PRD_001021: INHIBITOR ARC-670

Basic information

• Entry: Database: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_001021
• Status: Status: REF ONLY
• Name: INHIBITOR ARC-670

BIRD information

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

Annotation

• Function: inhibitor of cAMP-dependent protein kinase, EC: 2.7.11.11EC: inhibitor of cAMP-dependent protein kinase, EC: 2.7.11.11 / Info source: PubMed: 20732331

Family

ADENOSINE SCAFFOLD INHIBITORS

INHIBITOR ARC-1012 / ARC-1039 / ARC-1034 / INHIBITOR ARC-670

Chemical information

Composition

Formula: C₅₃H₁₀₃N₃₁O₈ / Formula weight: 1302.588

• 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)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CCCCCCC(=O)N3CCN(c2ncnc1c2ncn1)CC3)CCCNC(=[NH2+])/N)CCCNC(=[NH2+])/N)CCCNC(=[NH2+])\N)CCCNC(=[NH2+])/N)CCCNC(=[NH2+])/N)CCCNC(=[NH2+])\N
• CACTVS 3.370: NC(=[NH2+])NCCC[CH](NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)CCCCCCC(=O)N1CCN(CC1)c2ncnc3[nH]cnc23)C(N)=O
• OpenEye OEToolkits 1.7.6: c1[nH]c2c(n1)c(ncn2)N3CCN(CC3)C(=O)CCCCCCC(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CCCNC(=[NH2+])N)C(=O)N

SMILES CANONICAL

• CACTVS 3.370: NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)CCCCCCC(=O)N1CCN(CC1)c2ncnc3[nH]cnc23)C(N)=O
• OpenEye OEToolkits 1.7.6: c1[nH]c2c(n1)c(ncn2)N3CCN(CC3)C(=O)CCCCCCC(=O)N[C@H](CCCNC(=[NH2+])N)C(=O)N[C@H](CCCNC(=[NH2+])N)C(=O)N[C@H](CCCNC(=[NH2+])N)C(=O)N[C@H](CCCNC(=[NH2+])N)C(=O)N[C@H](CCCNC(=[NH2+])N)C(=O)N[C@H](CCCNC(=[NH2+])N)C(=O)N

InChI

• InChI 1.03: InChI=1S/C53H97N31O8/c54-40(87)31(11-5-19-67-48(55)56)78-44(89)33(13-7-21-69-50(59)60)80-46(91)35(15-9-23-71-52(63)64)82-47(92)36(16-10-24-72-53(65)66)81-45(90)34(14-8-22-70-51(61)62)79-43(88)32(12-6-20-68-49(57)58)77-37(85)17-3-1-2-4-18-38(86)83-25-27-84(28-26-83)42-39-41(74-29-73-39)75-30-76-42/h29-36H,1-28H2,(H2,54,87)(H,77,85)(H,78,89)(H,79,88)(H,80,91)(H,81,90)(H,82,92)(H4,55,56,67)(H4,57,58,68)(H4,59,60,69)(H4,61,62,70)(H4,63,64,71)(H4,65,66,72)(H,73,74,75,76)/p+6/t31-,32?,33+,34+,35-,36+/m0/s1

InChIKey

• InChI 1.03: HDAQYTDEJISQDF-BGOLHLTASA-T

SYSTEMATIC NAME

• ACDLabs 12.01: N~5~-[amino(iminio)methyl]-N~2~-{8-oxo-8-[4-(9H-purin-6-yl)piperazin-1-yl]octanoyl}-D-ornithyl-N~5~-[amino(iminio)methyl]-D-ornithyl-N~5~-[amino(iminio)methyl]-D-ornithyl-N~5~-[amino(iminio)methyl]-D-ornithyl-N~5~-[amino(iminio)methyl]-D-ornithyl-N~5~-[amino(iminio)methyl]-D-ornithinamide
• OpenEye OEToolkits 1.7.6: [[[(4R)-5-[[(2R)-5-[[azaniumylidene(azanyl)methyl]amino]-1-[[(2R)-5-[[azaniumylidene(azanyl)methyl]amino]-1-[[(2R)-5-[[azaniumylidene(azanyl)methyl]amino]-1-[[(2R)-5-[[azaniumylidene(azanyl)methyl]amino]-1-[[(2R)-5-[[azaniumylidene(azanyl)methyl]amino]-1-azanyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-5-oxidanylidene-4-[[8-oxidanylidene-8-[4-(9H-purin-6-yl)piperazin-1-yl]octanoyl]amino]pentyl]amino]-azanyl-methylidene]azanium

PDB entries

Showing all 1 items

PDB-3agm:
Complex of PKA with the bisubstrate protein kinase inhibitor ARC-670