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- BIRD-PRD_001191: iCAL36(BRB-K-1) peptide -

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ID or keywords:

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_001191
StatusStatus: REF ONLY
NameiCAL36(BRB-K-1) peptide

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BIRD information

TypeOligopeptide / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C58H86BrN16O16 / Formula weight: 1343.305
OthersType: peptide-like
History
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C3N(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)C)CC(=O)N)CO)CCCNC(=[NH2+])/N)Cc2c1ccccc1nc2)CCC3)C(O)C)CO)CCCCNC(=O)c4ccc(Br)cc4)C(C)CC
CACTVS 3.385CC[CH](C)[CH](NC(=O)[CH](CCCCNC(=O)c1ccc(Br)cc1)NC(=O)[CH](CO)NC(=O)[CH](NC(=O)[CH]2CCCN2C(=O)[CH](Cc3c[nH]c4ccccc34)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(C)N)[CH](C)O)C(O)=O
OpenEye OEToolkits 1.7.6CCC(C)C(C(=O)O)NC(=O)C(CCCCNC(=O)c1ccc(cc1)Br)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C2CCCN2C(=O)C(Cc3c[nH]c4c3cccc4)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(C)N

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SMILES CANONICAL

CACTVS 3.385CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=O)c1ccc(Br)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(C)N)[C@@H](C)O)C(O)=O
OpenEye OEToolkits 1.7.6CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CCCCNC(=O)c1ccc(cc1)Br)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc3c[nH]c4c3cccc4)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C)N

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InChI

InChI 1.03InChI=1S/C58H85BrN16O16/c1-5-29(2)45(57(90)91)73-50(83)37(14-8-9-21-64-48(81)32-17-19-34(59)20-18-32)67-53(86)42(28-77)72-55(88)46(31(4)78)74-54(87)43-16-11-23-75(43)56(89)40(24-33-26-66-36-13-7-6-12-35(33)36)70-49(82)38(15-10-22-65-58(62)63)68-52(85)41(27-76)71-51(84)39(25-44(61)79)69-47(80)30(3)60/h6-7,12-13,17-20,26,29-31,37-43,45-46,66,76-78H,5,8-11,14-16,21-25,27-28,60H2,1-4H3,(H2,61,79)(H,64,81)(H,67,86)(H,68,85)(H,69,80)(H,70,82)(H,71,84)(H,72,88)(H,73,83)(H,74,87)(H,90,91)(H4,62,63,65)/p+1/t29-,30?,31-,37-,38?,39?,40+,41?,42+,43+,45+,46-/m0/s1

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InChIKey

InChI 1.03HLWIYGJOVWQZLR-NSZOGRDUSA-O

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SYSTEMATIC NAME

ACDLabs 12.01alanylasparaginylseryl-N~5~-[amino(iminio)methyl]ornithyl-L-tryptophyl-L-prolyl-L-threonyl-L-seryl-N~6~-(4-bromobenzoyl)-L-lysyl-L-isoleucine
OpenEye OEToolkits 1.7.6[azanyl-[[(4S)-4-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-azanylpropanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S,3R)-1-[[(2S)-1-[[(2S)-6-[(4-bromophenyl)carbonylamino]-1-[[(2S,3S)-3-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentyl]amino]methylidene]azanium

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PDB entries

Showing all 1 items

PDB-4nmv:
CFTR Associated Ligand (CAL) PDZ domain bound to peptide iCAL36(BRB-K-1) (ANSRWPTS[4-bromobenzoic-acyl-K]I)

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