Chemical Components in the PDB

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CKS : Summary

Code

CKS

One-letter code

X

Molecule name

N-(3-fluoro-2-{2-[(2S,5R)-5-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3-fluoro-2-{2-[(2S,5R)-5-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
OpenEye OEToolkits 2.0.6 ~{N}-[3-fluoranyl-2-[2-[(2~{S},5~{R})-5-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl]phenyl]-3,3-bis(4-fluorophenyl)propanamide

Formula

C34 H34 F3 N3 O3 S

Formal charge

0

Molecular weight

621.712 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1(N(CC(C)NC1)S(c2ccccc2)(=O)=O)CCc3c(F)cccc3NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F
SMILES CACTVS 3.385 C[CH]1CN([CH](CCc2c(F)cccc2NC(=O)CC(c3ccc(F)cc3)c4ccc(F)cc4)CN1)[S](=O)(=O)c5ccccc5
SMILES OpenEye OEToolkits 2.0.6 CC1CN(C(CN1)CCc2c(cccc2F)NC(=O)CC(c3ccc(cc3)F)c4ccc(cc4)F)S(=O)(=O)c5ccccc5
Canonical SMILES CACTVS 3.385 C[C@@H]1CN([C@@H](CCc2c(F)cccc2NC(=O)CC(c3ccc(F)cc3)c4ccc(F)cc4)CN1)[S](=O)(=O)c5ccccc5
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H]1CN([C@H](CN1)CCc2c(cccc2F)NC(=O)CC(c3ccc(cc3)F)c4ccc(cc4)F)S(=O)(=O)c5ccccc5

IUPAC InChI

InChI=1S/C34H34F3N3O3S/c1-23-22-40(44(42,43)29-6-3-2-4-7-29)28(21-38-23)18-19-30-32(37)8-5-9-33(30)39-34(41)20-31(24-10-14-26(35)15-11-24)25-12-16-27(36)17-13-25/h2-17,23,28,31,38H,18-22H2,1H3,(H,39,41)/t23-,28+/m1/s1

IUPAC InChI key

WYXLVNGAPMCPRL-LXFBAYGMSA-N
CKS

wwPDB Information

Atom count

78 (44 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-09-27

Last modified at

2017-12-29

Status

Released

Obsoleted

Not Assigned