RXP-407   Click here for help

GtoPdb Ligand ID: 7894

Synonyms: RXP 407
PDB Ligand
Compound class: Synthetic organic
Comment: N-domain selective ACE inhibitor. This N-section corresponds to 30-630
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 12
Hydrogen bond donors 6
Rotatable bonds 16
Topological polar surface area 214.8
Molecular weight 498.19
XLogP -1.72
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)CC(C(=O)NC(P(=O)(CC(C(=O)NC(C(=O)N)C)C)O)Cc1ccccc1)NC(=O)C
Isomeric SMILES OC(=O)C[C@@H](C(=O)N[C@H](P(=O)(C[C@H](C(=O)N[C@H](C(=O)N)C)C)O)Cc1ccccc1)NC(=O)C
InChI InChI=1S/C21H31N4O8P/c1-12(20(30)23-13(2)19(22)29)11-34(32,33)17(9-15-7-5-4-6-8-15)25-21(31)16(10-18(27)28)24-14(3)26/h4-8,12-13,16-17H,9-11H2,1-3H3,(H2,22,29)(H,23,30)(H,24,26)(H,25,31)(H,27,28)(H,32,33)/t12-,13+,16+,17-/m1/s1
InChI Key OCAZUTUOYLAIOA-OSRSDYAFSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3S)-3-acetamido-4-[[(1R)-1-[[(2S)-3-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]-hydroxyphosphoryl]-2-phenylethyl]amino]-4-oxobutanoic acid
Synonyms Click here for help
RXP 407
Database Links Click here for help
ChEMBL Ligand CHEMBL1235767
GtoPdb PubChem SID 223366217
PubChem CID 9827219
RCSB PDB Ligand RX4
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SynPHARM 80724 (in complex with Angiotensin-converting enzyme)