X93/PRD_002077

TRANDOLAPRILAT

Created:	2010-03-14
Last modified:	2015-11-24

X93/PRD_002077 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 2X93.

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Chemical Details
Formal Charge	0
Atom Count	59
Chiral Atom Count	5
Bond Count	61
Aromatic Bond Count	6

2D diagram of X93

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Chemical Component Summary
Name	TRANDOLAPRILAT
Systematic Name (OpenEye OEToolkits)	(2S,3aR,7aS)-1-[(2S)-2-[[(2S)-1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
Formula	C₂₂ H₃₀ N₂ O₅
Molecular Weight	402.484
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(NC(C(=O)N1C(C(=O)O)CC2CCCCC12)C)CCc3ccccc3
SMILES	CACTVS	3.385	C[CH](N[CH](CCc1ccccc1)C(O)=O)C(=O)N2[CH]3CCCC[CH]3C[CH]2C(O)=O
SMILES	OpenEye OEToolkits	1.7.6	CC(C(=O)N1C2CCCCC2CC1C(=O)O)NC(CCc3ccccc3)C(=O)O
Canonical SMILES	CACTVS	3.385	C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N2[C@H]3CCCC[C@@H]3C[C@H]2C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	C[C@@H](C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C(=O)O)N[C@@H](CCc3ccccc3)C(=O)O
InChI	InChI	1.03	InChI=1S/C22H30N2O5/c1-14(23-17(21(26)27)12-11-15-7-3-2-4-8-15)20(25)24-18-10-6-5-9-16(18)13-19(24)22(28)29/h2-4,7-8,14,16-19,23H,5-6,9-13H2,1H3,(H,26,27)(H,28,29)/t14-,16+,17-,18-,19-/m0/s1
InChIKey	InChI	1.03	AHYHTSYNOHNUSH-HXFGRODQSA-N

Drug Info: DrugBank

DrugBank ID	DB14209
Name	Trandolaprilat
Groups	experimental
Description	The active metabolite of the prodrug [Trandolapril].
Synonyms	Trandolapril diacid Trandolaprilatum Trandolaprilat Trandolaprilate
Categories	Agents Acting on the Renin-Angiotensin System Agents causing angioedema Angiotensin-Converting Enzyme Inhibitors Heterocyclic Compounds, Fused-Ring
CAS number	87679-71-8

Related Resource References

Resource Name	Reference
PubChem	5464097
ChEMBL	CHEMBL1201387
ChEBI	CHEBI:141521

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.