FVG

1-[(2S)-1-{6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-(piperazin-1-yl)-1H-benzimidazol-4-yl}pyrrolidin-2-yl]methanamine

Created:	2018-04-20
Last modified:	2018-09-19

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1 entries where FVG is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	65
Chiral Atom Count	1
Bond Count	69
Aromatic Bond Count	16

2D diagram of FVG

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Chemical Component Summary
Name	1-[(2S)-1-{6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-(piperazin-1-yl)-1H-benzimidazol-4-yl}pyrrolidin-2-yl]methanamine
Systematic Name (OpenEye OEToolkits)	[(2~{S})-1-[6-chloranyl-1-[(4-fluoranyl-3,5-dimethyl-phenyl)methyl]-2-piperazin-1-yl-benzimidazol-4-yl]pyrrolidin-2-yl]methanamine
Formula	C₂₅ H₃₂ Cl F N₆
Molecular Weight	471.013
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n4c2c(N1C(CCC1)CN)cc(cc2n(Cc3cc(c(c(C)c3)F)C)c4N5CCNCC5)Cl
SMILES	CACTVS	3.385	Cc1cc(Cn2c3cc(Cl)cc(N4CCC[CH]4CN)c3nc2N5CCNCC5)cc(C)c1F
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(cc(c1F)C)Cn2c3cc(cc(c3nc2N4CCNCC4)N5CCCC5CN)Cl
Canonical SMILES	CACTVS	3.385	Cc1cc(Cn2c3cc(Cl)cc(N4CCC[C@H]4CN)c3nc2N5CCNCC5)cc(C)c1F
Canonical SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(cc(c1F)C)Cn2c3cc(cc(c3nc2N4CCNCC4)N5CCC[C@H]5CN)Cl
InChI	InChI	1.03	InChI=1S/C25H32ClFN6/c1-16-10-18(11-17(2)23(16)27)15-33-22-13-19(26)12-21(32-7-3-4-20(32)14-28)24(22)30-25(33)31-8-5-29-6-9-31/h10-13,20,29H,3-9,14-15,28H2,1-2H3/t20-/m0/s1
InChIKey	InChI	1.03	CAPZSPOPEHSYOZ-FQEVSTJZSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL4215257
PubChem	134814237
ChEMBL	CHEMBL4215257

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.