99P/PRD_001112

D-PHENYLALANYL-N-(PYRIDIN-3-YLMETHYL)-L-PROLINAMIDE

Created:	2010-10-19
Last modified:	2012-09-12

99P/PRD_001112 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3P17.

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	2
Bond Count	52
Aromatic Bond Count	12

2D diagram of 99P

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Chemical Component Summary
Name	D-PHENYLALANYL-N-(PYRIDIN-3-YLMETHYL)-L-PROLINAMIDE
Systematic Name (OpenEye OEToolkits)	(2S)-1-[(2R)-2-azanyl-3-phenyl-propanoyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
Formula	C₂₀ H₂₄ N₄ O₂
Molecular Weight	352.43
Type	PEPTIDE-LIKE

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NCc1cccnc1)C3N(C(=O)C(N)Cc2ccccc2)CCC3
SMILES	CACTVS	3.370	N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3cccnc3
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3cccnc3)N
Canonical SMILES	CACTVS	3.370	N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3cccnc3
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NCc3cccnc3)N
InChI	InChI	1.03	InChI=1S/C20H24N4O2/c21-17(12-15-6-2-1-3-7-15)20(26)24-11-5-9-18(24)19(25)23-14-16-8-4-10-22-13-16/h1-4,6-8,10,13,17-18H,5,9,11-12,14,21H2,(H,23,25)/t17-,18+/m1/s1
InChIKey	InChI	1.03	KNPSDIKTQZBRCN-MSOLQXFVSA-N

Related Resource References

Resource Name	Reference
PubChem	53470401

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