Chemical Components in the PDB

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FVG : Summary

Code

FVG

One-letter code

X

Molecule 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 names

ProgramVersionName
ACDLabs 12.01 1-[(2S)-1-{6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-(piperazin-1-yl)-1H-benzimidazol-4-yl}pyrrolidin-2-yl]methanamine
OpenEye OEToolkits 2.0.6 [(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

Formal charge

0

Molecular weight

471.013 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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

IUPAC InChI key

CAPZSPOPEHSYOZ-FQEVSTJZSA-N
FVG

wwPDB Information

Atom count

65 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-20

Last modified at

2018-09-14

Status

Released

Obsoleted

Not Assigned