Chemical Components in the PDB

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F8V : Summary

Code

F8V

One-letter code

X

Molecule name

(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methylsulfanyl)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)pyrrolidine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methylsulfanyl)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)pyrrolidine-3-carboxamide
OpenEye OEToolkits 2.0.6 (3~{S})-~{N}-[3-(4-fluorophenyl)-1~{H}-indazol-5-yl]-3-methylsulfanyl-1-[2-oxidanylidene-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide

Formula

C35 H35 F N8 O2 S

Formal charge

0

Molecular weight

650.768 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N1CCN(CC1)c2ccc(cc2)c3ncccn3)CN4CC(CC4)(SC)C(=O)Nc7cc6c(c5ccc(cc5)F)nnc6cc7
SMILES CACTVS 3.385 CS[C]1(CCN(CC(=O)N2CCN(CC2)c3ccc(cc3)c4ncccn4)C1)C(=O)Nc5ccc6[nH]nc(c7ccc(F)cc7)c6c5
SMILES OpenEye OEToolkits 2.0.6 CSC1(CCN(C1)CC(=O)N2CCN(CC2)c3ccc(cc3)c4ncccn4)C(=O)Nc5ccc6c(c5)c(n[nH]6)c7ccc(cc7)F
Canonical SMILES CACTVS 3.385 CS[C@]1(CCN(CC(=O)N2CCN(CC2)c3ccc(cc3)c4ncccn4)C1)C(=O)Nc5ccc6[nH]nc(c7ccc(F)cc7)c6c5
Canonical SMILES OpenEye OEToolkits 2.0.6 CS[C@]1(CCN(C1)CC(=O)N2CCN(CC2)c3ccc(cc3)c4ncccn4)C(=O)Nc5ccc6c(c5)c(n[nH]6)c7ccc(cc7)F

IUPAC InChI

InChI=1S/C35H35FN8O2S/c1-47-35(34(46)39-27-9-12-30-29(21-27)32(41-40-30)24-3-7-26(36)8-4-24)13-16-42(23-35)22-31(45)44-19-17-43(18-20-44)28-10-5-25(6-11-28)33-37-14-2-15-38-33/h2-12,14-15,21H,13,16-20,22-23H2,1H3,(H,39,46)(H,40,41)/t35-/m0/s1

IUPAC InChI key

MRHUCFAJTNKMCG-DHUJRADRSA-N
F8V

wwPDB Information

Atom count

82 (47 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-03-16

Last modified at

2018-05-18

Status

Released

Obsoleted

Not Assigned