compound 51 [PMID: 19743866]   Click here for help

GtoPdb Ligand ID: 8653

Synonyms: Ac-RLTbaLAR-H
Compound class: Synthetic organic
Comment: Compound 51 is a hexapeptide which potently inhibits complement factor B [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 20
Hydrogen bond donors 11
Rotatable bonds 32
Topological polar surface area 340.7
Molecular weight 796.53
XLogP -0.67
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
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Canonical SMILES NC(=NCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCCN=C(N)N)C)CC(C)C)CC(C)(C)C)CC(C)C)NC(=O)C)N
Isomeric SMILES NC(=NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCN=C(N)N)C)CC(C)C)CC(C)(C)C)CC(C)C)NC(=O)C)N
InChI InChI=1S/C36H68N12O8/c1-19(2)16-25(30(52)43-21(5)28(50)45-24(33(55)56)13-11-15-42-35(39)40)47-32(54)27(18-36(7,8)9)48-31(53)26(17-20(3)4)46-29(51)23(44-22(6)49)12-10-14-41-34(37)38/h19-21,23-27H,10-18H2,1-9H3,(H,43,52)(H,44,49)(H,45,50)(H,46,51)(H,47,54)(H,48,53)(H,55,56)(H4,37,38,41)(H4,39,40,42)/t21-,23-,24-,25-,26-,27-/m0/s1
InChI Key VIJSPAIQWVPKQZ-BLECARSGSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4,4-dimethylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Synonyms Click here for help
Ac-RLTbaLAR-H
Database Links Click here for help
ChEMBL Ligand CHEMBL1089597
GtoPdb PubChem SID 252166853
PubChem CID 46883596
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