R-954   Click here for help

GtoPdb Ligand ID: 3906

Synonyms: AcOrn[Oic(2),(αMe)Phe(5),dβNal(7),Ile(8)]desArg(9)-bradykinin | R954
Comment: The HELM annotation for R-954 is PEPTIDE1{[ac].[Orn].R.[*C(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1* |$_R2;;;;;;;;;;;;_R1$|].P.G.[*C(=O)[C@](C)(Cc1ccccc1)N* |$_R2;;;;;;;;;;;;;_R1$|].S.[*C(=O)[C@@H](Cc1ccc2ccccc2c1)N* |$_R2;;;;;;;;;;;;;;;;_R1$|].I}$$$$ (from PubChem).
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2D Structure
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SMILES / InChI / InChIKey
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Canonical SMILES NCCCC(C(=O)NC(C(=O)N1C2CCCCC2CC1C(=O)N1CCCC1C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(CC)C)C(=O)O)Cc1ccc2c(c1)cccc2)CO)(Cc1ccccc1)C)CCCN=C(N)N)NC(=O)C
Isomeric SMILES NCCC[C@@H](C(=O)N[C@H](C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H]([C@H](CC)C)C(=O)O)Cc1ccc2c(c1)cccc2)CO)(Cc1ccccc1)C)CCCN=C(N)N)NC(=O)C
InChI InChI=1S/C61H87N13O12/c1-5-36(2)51(58(84)85)71-53(79)45(31-39-25-26-40-18-9-10-19-41(40)30-39)69-54(80)46(35-75)70-59(86)61(4,33-38-16-7-6-8-17-38)72-50(77)34-66-55(81)48-24-15-29-73(48)57(83)49-32-42-20-11-12-23-47(42)74(49)56(82)44(22-14-28-65-60(63)64)68-52(78)43(21-13-27-62)67-37(3)76/h6-10,16-19,25-26,30,36,42-49,51,75H,5,11-15,20-24,27-29,31-35,62H2,1-4H3,(H,66,81)(H,67,76)(H,68,78)(H,69,80)(H,70,86)(H,71,79)(H,72,77)(H,84,85)(H4,63,64,65)/t36-,42-,43-,44-,45+,46-,47-,48-,49-,51-,61-/m0/s1
InChI Key JDPPVMXSBUBLMX-IRXBPQMASA-N

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