Chemical Components in the PDB

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VTM : Summary

Code

VTM

One-letter code

X

Molecule name

[3-[[6-[(3~{a}~{R},6~{a}~{S})-2,3,3~{a},4,6,6~{a}-hexahydro-1~{H}-pyrrolo[3,4-c]pyrrol-5-yl]-3-cyano-4-(trifluoromethyl)pyridin-2-yl]amino]-4-methylsulfanyl-phenyl]methoxy-methyl-phosphinic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [3-[[6-[(3~{a}~{R},6~{a}~{S})-2,3,3~{a},4,6,6~{a}-hexahydro-1~{H}-pyrrolo[3,4-c]pyrrol-5-yl]-3-cyano-4-(trifluoromethyl)pyridin-2-yl]amino]-4-methylsulfanyl-phenyl]methoxy-methyl-phosphinic acid

Formula

C22 H25 F3 N5 O3 P S

Formal charge

0

Molecular weight

527.5 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CSc1ccc(CO[P](C)(O)=O)cc1Nc2nc(cc(c2C#N)C(F)(F)F)N3C[CH]4CNC[CH]4C3
SMILES OpenEye OEToolkits 2.0.7 CP(=O)(O)OCc1ccc(c(c1)Nc2c(c(cc(n2)N3CC4CNCC4C3)C(F)(F)F)C#N)SC
Canonical SMILES CACTVS 3.385 CSc1ccc(CO[P](C)(O)=O)cc1Nc2nc(cc(c2C#N)C(F)(F)F)N3C[C@@H]4CNC[C@@H]4C3
Canonical SMILES OpenEye OEToolkits 2.0.7 CP(=O)(O)OCc1ccc(c(c1)Nc2c(c(cc(n2)N3C[C@H]4CNC[C@H]4C3)C(F)(F)F)C#N)SC

IUPAC InChI

InChI=1S/C22H25F3N5O3PS/c1-34(31,32)33-12-13-3-4-19(35-2)18(5-13)28-21-16(7-26)17(22(23,24)25)6-20(29-21)30-10-14-8-27-9-15(14)11-30/h3-6,14-15,27H,8-12H2,1-2H3,(H,28,29)(H,31,32)/t14-,15+

IUPAC InChI key

NSLCTDAHCNFOEO-GASCZTMLSA-N
VTM

wwPDB Information

Atom count

60 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-03-31

Last modified at

2024-07-05

Status

Released

Obsoleted

Not Assigned