Chemical Components in the PDB

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CKD : Summary

Code

CKD

One-letter code

X

Molecule name

(S)-N-(3-fluoro-2-(2-(1-(phenylsulfonyl)piperazin-2-yl)ethyl)phenyl)-3,3-bis(4-fluorophenyl)propanamide

Systematic names

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

Formula

C33 H32 F3 N3 O3 S

Formal charge

0

Molecular weight

607.686 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1(N(CCNC1)S(c2ccccc2)(=O)=O)CCc3c(cccc3NC(=O)CC(c4ccc(cc4)F)c5ccc(F)cc5)F
SMILES CACTVS 3.385 Fc1ccc(cc1)C(CC(=O)Nc2cccc(F)c2CC[CH]3CNCCN3[S](=O)(=O)c4ccccc4)c5ccc(F)cc5
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)S(=O)(=O)N2CCNCC2CCc3c(cccc3F)NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F
Canonical SMILES CACTVS 3.385 Fc1ccc(cc1)C(CC(=O)Nc2cccc(F)c2CC[C@H]3CNCCN3[S](=O)(=O)c4ccccc4)c5ccc(F)cc5
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)S(=O)(=O)N2CCNC[C@@H]2CCc3c(cccc3F)NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F

IUPAC InChI

InChI=1S/C33H32F3N3O3S/c34-25-13-9-23(10-14-25)30(24-11-15-26(35)16-12-24)21-33(40)38-32-8-4-7-31(36)29(32)18-17-27-22-37-19-20-39(27)43(41,42)28-5-2-1-3-6-28/h1-16,27,30,37H,17-22H2,(H,38,40)/t27-/m0/s1

IUPAC InChI key

QQUFYXWRXCEMDE-MHZLTWQESA-N
CKD

wwPDB Information

Atom count

75 (43 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