V12

5'-[(1H-BENZIMIDAZOL-2-YLACETYL)AMINO]-5'-DEOXYCYTIDINE

Created:	2007-06-07
Last modified:	2011-06-04

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1 entries where V12 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	4
Bond Count	52
Aromatic Bond Count	10

2D diagram of V12

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Chemical Component Summary
Name	5'-[(1H-BENZIMIDAZOL-2-YLACETYL)AMINO]-5'-DEOXYCYTIDINE
Systematic Name (OpenEye OEToolkits)	N-[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl]-2-(1H-benzimidazol-2-yl)ethanamide
Formula	C₁₈ H₂₀ N₆ O₅
Molecular Weight	400.389
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1N=C(N)C=CN1C2OC(C(O)C2O)CNC(=O)Cc3nc4ccccc4n3
SMILES	CACTVS	3.341	NC1=NC(=O)N(C=C1)[CH]2O[CH](CNC(=O)Cc3[nH]c4ccccc4n3)[CH](O)[CH]2O
SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)[nH]c(n2)CC(=O)NCC3C(C(C(O3)N4C=CC(=NC4=O)N)O)O
Canonical SMILES	CACTVS	3.341	NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CNC(=O)Cc3[nH]c4ccccc4n3)[C@@H](O)[C@H]2O
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)[nH]c(n2)CC(=O)NC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=NC4=O)N)O)O
InChI	InChI	1.03	InChI=1S/C18H20N6O5/c19-12-5-6-24(18(28)23-12)17-16(27)15(26)11(29-17)8-20-14(25)7-13-21-9-3-1-2-4-10(9)22-13/h1-6,11,15-17,26-27H,7-8H2,(H,20,25)(H,21,22)(H2,19,23,28)/t11-,15-,16-,17-/m1/s1
InChIKey	InChI	1.03	MMCWRTZSCVUETH-GAEVZRCVSA-N

Related Resource References

Resource Name	Reference
PubChem	16129592

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