desulfated cholecystokinin-8   Click here for help

GtoPdb Ligand ID: 3725

Abbreviated name: CCK-8 (desulphated)
Synonyms: des-CCK-8 | desulfated sincalide
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2D Structure
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SMILES / InChI / InChIKey
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Canonical SMILES CSCCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)C(=O)C(CC(=O)O)N)Cc1ccc(cc1)O)CCSC)Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C(Cc1ccccc1)NN)CC(=O)O
Isomeric SMILES CSCC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)C(=O)[C@H](CC(=O)O)N)Cc1ccc(cc1)O)CCSC)Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NN)CC(=O)O
InChI InChI=1S/C49H62N10O13S2/c1-73-18-16-34(46(69)56-36(20-28-12-14-30(60)15-13-28)44(67)43(66)32(50)23-41(62)63)54-40(61)26-53-45(68)37(22-29-25-52-33-11-7-6-10-31(29)33)57-47(70)35(17-19-74-2)55-48(71)38(24-42(64)65)58-49(72)39(59-51)21-27-8-4-3-5-9-27/h3-15,25,32,34-39,52,59-60H,16-24,26,50-51H2,1-2H3,(H,53,68)(H,54,61)(H,55,71)(H,56,69)(H,57,70)(H,58,72)(H,62,63)(H,64,65)/t32-,34-,35-,36-,37-,38-,39-/m0/s1
InChI Key ZBTPHEHKAHBSMT-YRVFCXMDSA-N
Classification Click here for help
Compound class Peptide or derivative
IUPAC Name Click here for help
(3S,6S)-3-amino-6-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-hydrazinyl-3-phenylpropanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-7-(4-hydroxyphenyl)-4,5-dioxoheptanoic acid
Synonyms Click here for help
des-CCK-8 | desulfated sincalide
Database Links Click here for help
CAS Registry No. 74385-11-8
GtoPdb PubChem SID 178100598
PubChem CID 3084441
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