compound 3a [PMID: 12238936]   Click here for help

GtoPdb Ligand ID: 3085

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 11
Topological polar surface area 134.63
Molecular weight 534.18
XLogP 1.5
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cccc(c1OC)C1OC(CC(=O)NCC(=O)O)C(=O)N(c2c1cc(Cl)cc2)CC(CO)(C)C
Isomeric SMILES COc1cccc(c1OC)[C@H]1O[C@H](CC(=O)NCC(=O)O)C(=O)N(c2c1cc(Cl)cc2)CC(CO)(C)C
InChI InChI=1S/C26H31ClN2O8/c1-26(2,14-30)13-29-18-9-8-15(27)10-17(18)23(16-6-5-7-19(35-3)24(16)36-4)37-20(25(29)34)11-21(31)28-12-22(32)33/h5-10,20,23,30H,11-14H2,1-4H3,(H,28,31)(H,32,33)/t20-,23-/m1/s1
InChI Key CONNCFGSWRVAOP-NFBKMPQASA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-{2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetamido}acetic acid
Database Links Click here for help
ChEMBL Ligand CHEMBL422638
GtoPdb PubChem SID 135649679
PubChem CID 11082054
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UniChem Connectivity Search for chemical match using the InChIKey CONNCFGSWRVAOP-NFBKMPQASA-N