isoxazole azepine compound 3   Click here for help

GtoPdb Ligand ID: 7527

PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 109.72
Molecular weight 399.08
XLogP 3.4
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NC(=O)CC1N=C(c2ccc(cc2)Cl)c2c(c3c1onc3C)sc(c2C)C
Isomeric SMILES NC(=O)C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(c3c1onc3C)sc(c2C)C
InChI InChI=1S/C20H18ClN3O2S/c1-9-11(3)27-20-16(9)18(12-4-6-13(21)7-5-12)23-14(8-15(22)25)19-17(20)10(2)24-26-19/h4-7,14H,8H2,1-3H3,(H2,22,25)/t14-/m0/s1
InChI Key DRSQZZRFHBWKKZ-AWEZNQCLSA-N
Classification Click here for help
Compound class Synthetic organic
Database Links Click here for help
ChEMBL Ligand CHEMBL2431090
GtoPdb PubChem SID 187051828
PubChem CID 57345400
RCSB PDB Ligand 1XB
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SynPHARM 79939 (in complex with bromodomain containing 4)