L0G

2-{4-[(CYCLOPROPYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-6-(MORPHOLIN-4-IUM-4-YLMETHYL)-1H-3,1-BENZIMIDAZOL-3-IUM

Created:	2008-10-17
Last modified:	2011-06-04

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1 entries where L0G is found as a standalone ligand

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Chemical Details
Formal Charge	2
Atom Count	53
Chiral Atom Count	0
Bond Count	57
Aromatic Bond Count	16

2D diagram of L0G

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Chemical Component Summary
Name	2-{4-[(CYCLOPROPYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-6-(MORPHOLIN-4-IUM-4-YLMETHYL)-1H-3,1-BENZIMIDAZOL-3-IUM
Systematic Name (OpenEye OEToolkits)	1-cyclopropyl-3-[3-[6-(morpholin-4-ium-4-ylmethyl)-1H-benzimidazol-3-ium-2-yl]-1H-pyrazol-4-yl]urea
Formula	C₁₉ H₂₅ N₇ O₂
Molecular Weight	383.448
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NC1CC1)Nc2cnnc2c4[nH+]c3ccc(cc3n4)C[NH+]5CCOCC5
SMILES	CACTVS	3.341	O=C(NC1CC1)Nc2c[nH]nc2c3[nH]c4cc(C[NH+]5CCOCC5)ccc4[nH+]3
SMILES	OpenEye OEToolkits	1.5.0	c1cc2c(cc1C[NH+]3CCOCC3)[nH]c([nH+]2)c4c(c[nH]n4)NC(=O)NC5CC5
Canonical SMILES	CACTVS	3.341	O=C(NC1CC1)Nc2c[nH]nc2c3[nH]c4cc(C[NH+]5CCOCC5)ccc4[nH+]3
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc2c(cc1C[NH+]3CCOCC3)[nH]c([nH+]2)c4c(c[nH]n4)NC(=O)NC5CC5
InChI	InChI	1.03	InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)/p+2
InChIKey	InChI	1.03	LOLPPWBBNUVNQZ-UHFFFAOYSA-P

Related Resource References

Resource Name	Reference
PubChem	135566362
CCDC/CSD	AWIVIM

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