Chemical Components in the PDB

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CKM : Summary

Code

CKM

One-letter code

X

Molecule name

N-(3-fluoro-2-{2-[(2S,6R)-6-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,6R)-6-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},6~{R})-6-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(C(CNC1)C)S(c2ccccc2)(=O)=O)CCc3c(F)cccc3NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F
SMILES CACTVS 3.385 C[CH]1CNC[CH](CCc2c(F)cccc2NC(=O)CC(c3ccc(F)cc3)c4ccc(F)cc4)N1[S](=O)(=O)c5ccccc5
SMILES OpenEye OEToolkits 2.0.6 CC1CNCC(N1S(=O)(=O)c2ccccc2)CCc3c(cccc3F)NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F
Canonical SMILES CACTVS 3.385 C[C@@H]1CNC[C@H](CCc2c(F)cccc2NC(=O)CC(c3ccc(F)cc3)c4ccc(F)cc4)N1[S](=O)(=O)c5ccccc5
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H]1CNC[C@@H](N1S(=O)(=O)c2ccccc2)CCc3c(cccc3F)NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F

IUPAC InChI

InChI=1S/C34H34F3N3O3S/c1-23-21-38-22-28(40(23)44(42,43)29-6-3-2-4-7-29)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

PKXSVHQEPFONSZ-LXFBAYGMSA-N
CKM

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