Chemical Components in the PDB

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HVW : Summary

Code

HVW

One-letter code

X

Molecule name

(2~{S})-4-methyl-~{N}-prop-2-enyl-2-[[(1~{S})-2,2,2-tris(fluoranyl)-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S})-4-methyl-~{N}-prop-2-enyl-2-[[(1~{S})-2,2,2-tris(fluoranyl)-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide

Formula

C24 H29 F3 N2 O3 S

Formal charge

0

Molecular weight

482.559 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)C[CH](N[CH](c1ccc(cc1)c2ccc(cc2)[S](C)(=O)=O)C(F)(F)F)C(=O)NCC=C
SMILES OpenEye OEToolkits 2.0.6 CC(C)CC(C(=O)NCC=C)NC(c1ccc(cc1)c2ccc(cc2)S(=O)(=O)C)C(F)(F)F
Canonical SMILES CACTVS 3.385 CC(C)C[C@H](N[C@@H](c1ccc(cc1)c2ccc(cc2)[S](C)(=O)=O)C(F)(F)F)C(=O)NCC=C
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)C[C@@H](C(=O)NCC=C)N[C@@H](c1ccc(cc1)c2ccc(cc2)S(=O)(=O)C)C(F)(F)F

IUPAC InChI

InChI=1S/C24H29F3N2O3S/c1-5-14-28-23(30)21(15-16(2)3)29-22(24(25,26)27)19-8-6-17(7-9-19)18-10-12-20(13-11-18)33(4,31)32/h5-13,16,21-22,29H,1,14-15H2,2-4H3,(H,28,30)/t21-,22-/m0/s1

IUPAC InChI key

HWJULRRDJXNVSU-VXKWHMMOSA-N
HVW

wwPDB Information

Atom count

62 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-12-21

Last modified at

2019-02-01

Status

Released

Obsoleted

Not Assigned