compound 41 [PMID: 17574411]   Click here for help

GtoPdb Ligand ID: 3006

Synonyms: 2q6b
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 105.83
Molecular weight 521.25
XLogP 4.08
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(CC(CC(=O)[O-])O)CCc1c(c2ccc(cc2)F)c2c(n1C(C)C)C(=O)N(CCC2)c1ccccc1
Isomeric SMILES O[C@@H](C[C@H](CC(=O)[O-])O)CCc1c(c2ccc(cc2)F)c2c(n1C(C)C)C(=O)N(CCC2)c1ccccc1
InChI InChI=1S/C30H35FN2O5/c1-19(2)33-26(15-14-23(34)17-24(35)18-27(36)37)28(20-10-12-21(31)13-11-20)25-9-6-16-32(30(38)29(25)33)22-7-4-3-5-8-22/h3-5,7-8,10-13,19,23-24,34-35H,6,9,14-18H2,1-2H3,(H,36,37)/p-1/t23-,24-/m1/s1
InChI Key OMBVEVHRIQULKW-DNQXCXABSA-M
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3R,5R)-7-[3-(4-fluorophenyl)-8-oxo-7-phenyl-1-(propan-2-yl)-1H,4H,5H,6H,7H,8H-pyrrolo[2,3-c]azepin-2-yl]-3,5-dihydroxyheptanoate
Synonyms Click here for help
2q6b
Database Links Click here for help
ChEMBL Ligand CHEMBL228955
GtoPdb PubChem SID 135649749
PubChem CID 24916963
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