DSTBULET   Click here for help

GtoPdb Ligand ID: 3873

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2D Structure
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SMILES / InChI / InChIKey
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Canonical SMILES CC(CC(C(=O)NC(C(=O)O)C(O)C)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(NC(=O)C(Cc1ccc(cc1)O)N)COC(C)(C)C)C
Isomeric SMILES CC(C[C@@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@H](Cc1ccc(cc1)O)N)COC(C)(C)C)C
InChI InChI=1S/C37H54N6O10/c1-21(2)16-27(35(50)43-31(22(3)44)36(51)52)41-34(49)28(18-23-10-8-7-9-11-23)40-30(46)19-39-33(48)29(20-53-37(4,5)6)42-32(47)26(38)17-24-12-14-25(45)15-13-24/h7-15,21-22,26-29,31,44-45H,16-20,38H2,1-6H3,(H,39,48)(H,40,46)(H,41,49)(H,42,47)(H,43,50)(H,51,52)/t22-,26+,27+,28+,29-,31+/m1/s1
InChI Key DOMQMNWQZKXZCU-GUVNKXFDSA-N
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Compound class Peptide or derivative
IUPAC Name Click here for help
(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
Database Links Click here for help
CAS Registry No. 111035-56-4 (source: Scifinder)
ChEMBL Ligand CHEMBL298972
GtoPdb PubChem SID 178100709
PubChem CID 130662
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