GR94800   Click here for help

GtoPdb Ligand ID: 3882

Synonyms: GR 94800 | GR-94800
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2D Structure
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SMILES / InChI / InChIKey
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Canonical SMILES CCC(C(C(=O)N)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C(NC(=O)c1ccccc1)C)C)Cc1ccccc1)C
Isomeric SMILES CC[C@@H]([C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1ccccc1)C)C)Cc1ccccc1)C
InChI InChI=1S/C49H61N9O8/c1-5-29(2)41(42(50)59)56-47(64)39-22-14-24-57(39)49(66)40-23-15-25-58(40)48(65)38(26-32-16-8-6-9-17-32)55-46(63)37(27-34-28-51-36-21-13-12-20-35(34)36)54-44(61)31(4)52-43(60)30(3)53-45(62)33-18-10-7-11-19-33/h6-13,16-21,28-31,37-41,51H,5,14-15,22-27H2,1-4H3,(H2,50,59)(H,52,60)(H,53,62)(H,54,61)(H,55,63)(H,56,64)/t29-,30-,31-,37+,38-,39-,40+,41-/m0/s1
InChI Key KIPTYYXCLIQOHM-KKMBCTKYSA-N
References
1. Bradshaw CG, Ceszkowski K, Turcatti G, Beresford IJ, Chollet A. (1994)
Synthesis and characterization of selective fluorescent ligands for the neurokinin NK2 receptor.
J. Med. Chem., 37 (13): 1991-5. [PMID:8027981]