LY303336   Click here for help

GtoPdb Ligand ID: 6910

Synonyms: LY 303336 | LY-303336
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 12
Hydrogen bond donors 4
Rotatable bonds 16
Topological polar surface area 213.81
Molecular weight 642.2
XLogP 3.8
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCCC(C(=O)N1CC(CC1C(=O)O)Oc1ccc(cc1)C(=O)O)n1cnc(c1)NC(=O)c1ccccc1S(=O)(=O)O
Isomeric SMILES CCCCCC[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)O)Oc1ccc(cc1)C(=O)O)n1cnc(c1)NC(=O)c1ccccc1S(=O)(=O)O
InChI InChI=1S/C30H34N4O10S/c1-2-3-4-5-9-23(33-17-26(31-18-33)32-27(35)22-8-6-7-10-25(22)45(41,42)43)28(36)34-16-21(15-24(34)30(39)40)44-20-13-11-19(12-14-20)29(37)38/h6-8,10-14,17-18,21,23-24H,2-5,9,15-16H2,1H3,(H,32,35)(H,37,38)(H,39,40)(H,41,42,43)/t21-,23+,24-/m0/s1
InChI Key HHFYOGBTLFTWQX-QTJGBDASSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S,4S)-4-(4-carboxyphenoxy)-1-[(2R)-2-[4-[(2-sulfobenzoyl)amino]imidazol-1-yl]octanoyl]pyrrolidine-2-carboxylic acid
Synonyms Click here for help
LY 303336 | LY-303336
Database Links Click here for help
CAS Registry No. 157187-00-3 (source: Scifinder)
ChEMBL Ligand CHEMBL344662
GtoPdb PubChem SID 178103492
PubChem CID 10416728
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