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- BIRD-PRD_001195: iCAL36(Ac-K-4) peptide -

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ID or keywords:

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_001195
StatusStatus: REF ONLY
NameiCAL36(Ac-K-4) peptide

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BIRD information

TypeOligopeptide / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C54H89N16O16 / Formula weight: 1218.382
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)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)C)CC(=O)N)CO)CCCNC(=[NH2+])\N)Cc2c1ccccc1nc2)CCCCNC(=O)C)C(O)C)CO)C(C)CC)C(C)CC
CACTVS 3.385CC[CH](C)[CH](NC(=O)[CH](NC(=O)[CH](CO)NC(=O)[CH](NC(=O)[CH](CCCCNC(C)=O)NC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CO)NC(=O)[CH](CC(N)=O)NC(=O)[CH](C)N)[CH](C)O)[CH](C)CC)C(O)=O
OpenEye OEToolkits 1.7.6CCC(C)C(C(=O)NC(C(C)CC)C(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CCCCNC(=O)C)NC(=O)C(Cc1c[nH]c2c1cccc2)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](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)CC)C(O)=O
OpenEye OEToolkits 1.7.6CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCNC(=O)C)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)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/C54H88N16O16/c1-8-26(3)41(51(83)69-42(53(85)86)27(4)9-2)68-50(82)39(25-72)67-52(84)43(29(6)73)70-46(78)34(17-12-13-19-59-30(7)74)62-47(79)36(21-31-23-61-33-16-11-10-15-32(31)33)65-45(77)35(18-14-20-60-54(57)58)63-49(81)38(24-71)66-48(80)37(22-40(56)75)64-44(76)28(5)55/h10-11,15-16,23,26-29,34-39,41-43,61,71-73H,8-9,12-14,17-22,24-25,55H2,1-7H3,(H2,56,75)(H,59,74)(H,62,79)(H,63,81)(H,64,76)(H,65,77)(H,66,80)(H,67,84)(H,68,82)(H,69,83)(H,70,78)(H,85,86)(H4,57,58,60)/p+1/t26-,27-,28?,29?,34?,35?,36?,37?,38?,39-,41+,42-,43?/m0/s1

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InChIKey

InChI 1.03ZWGXCIKFHHHZJC-XLTYCVCOSA-O

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SYSTEMATIC NAME

ACDLabs 12.01L-alanyl-L-asparaginyl-L-seryl-N~5~-[amino(iminio)methyl]-L-ornithyl-L-tryptophyl-N~6~-acetyl-L-lysyl-L-threonyl-L-seryl-L-isoleucyl-L-isoleucine
OpenEye OEToolkits 1.7.6[[[(4S)-5-[[(2S)-1-[[(2S)-6-acetamido-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-3-methyl-1-[[(2S,3S)-3-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-4-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-azanylpropanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-oxidanylidene-pentyl]amino]-azanyl-methylidene]azanium

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PDB entries

Showing all 1 items

PDB-4nmq:
CFTR Associated Ligand (CAL) PDZ domain bound to peptide iCAL36(Ac-K-4) (ANSRW[Ac-K]TSII)

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