X92/PRD_002076

RAMIPRILAT

Created:	2010-03-14
Last modified:	2011-06-04

X92/PRD_002076 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 2X92.

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Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	5
Bond Count	58
Aromatic Bond Count	6

2D diagram of X92

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Chemical Component Summary
Name	RAMIPRILAT
Systematic Name (OpenEye OEToolkits)	(2S,3aS,6aS)-1-[(2S)-2-[[(2R)-1-hydroxy-1-oxo-4-phenyl-butan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[d]pyrrole-2-carboxylic acid
Formula	C₂₁ H₂₈ N₂ O₅
Molecular Weight	388.457
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(NC(C(=O)N1C(C(=O)O)CC2CCCC12)C)CCc3ccccc3
SMILES	CACTVS	3.352	C[CH](N[CH](CCc1ccccc1)C(O)=O)C(=O)N2[CH]3CCC[CH]3C[CH]2C(O)=O
SMILES	OpenEye OEToolkits	1.6.1	CC(C(=O)N1C2CCCC2CC1C(=O)O)NC(CCc3ccccc3)C(=O)O
Canonical SMILES	CACTVS	3.352	C[C@H](N[C@H](CCc1ccccc1)C(O)=O)C(=O)N2[C@H]3CCC[C@H]3C[C@H]2C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.6.1	C[C@@H](C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C(=O)O)N[C@H](CCc3ccccc3)C(=O)O
InChI	InChI	1.03	InChI=1S/C21H28N2O5/c1-13(22-16(20(25)26)11-10-14-6-3-2-4-7-14)19(24)23-17-9-5-8-15(17)12-18(23)21(27)28/h2-4,6-7,13,15-18,22H,5,8-12H2,1H3,(H,25,26)(H,27,28)/t13-,15-,16+,17-,18-/m0/s1
InChIKey	InChI	1.03	KEDYTOTWMPBSLG-JFMONLCZSA-N

Related Resource References

Resource Name	Reference
PubChem	45480143

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.