Chemical Components in the PDB

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U64 : Summary

Code

U64

One-letter code

X

Molecule name

6-[(Z)-2-{3-[(1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl}-1-fluoroethenyl]pyridine-3-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 6-[(Z)-2-{3-[(1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl}-1-fluoroethenyl]pyridine-3-carbonitrile
OpenEye OEToolkits 2.0.7 6-[(~{Z})-2-[3-[(1~{S},5~{S},6~{S})-3-azanyl-5-methyl-1-morpholin-4-ylcarbonyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoranyl-phenyl]-1-fluoranyl-ethenyl]pyridine-3-carbonitrile

Formula

C25 H23 F2 N5 O2 S

Formal charge

0

Molecular weight

495.544 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c4(cc(C1(C)C2C(SC(=N1)N)(C2)C(=O)N3CCOCC3)c(F)cc4)[C@H]=C(F)c5ccc(cn5)C#N
SMILES CACTVS 3.385 C[C]1(N=C(N)S[C]2(C[CH]12)C(=O)N3CCOCC3)c4cc(ccc4F)C=C(F)c5ccc(cn5)C#N
SMILES OpenEye OEToolkits 2.0.7 CC1(C2CC2(SC(=N1)N)C(=O)N3CCOCC3)c4cc(ccc4F)C=C(c5ccc(cn5)C#N)F
Canonical SMILES CACTVS 3.385 C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N3CCOCC3)c4cc(ccc4F)\C=C(/F)c5ccc(cn5)C#N
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@]1([C@@H]2C[C@@]2(SC(=N1)N)C(=O)N3CCOCC3)c4cc(ccc4F)/C=C(/c5ccc(cn5)C#N)\F

IUPAC InChI

InChI=1S/C25H23F2N5O2S/c1-24(21-12-25(21,35-23(29)31-24)22(33)32-6-8-34-9-7-32)17-10-15(2-4-18(17)26)11-19(27)20-5-3-16(13-28)14-30-20/h2-5,10-11,14,21H,6-9,12H2,1H3,(H2,29,31)/b19-11-/t21-,24+,25-/m0/s1

IUPAC InChI key

VZHFJCNPAIRJSA-MYMUPAQMSA-N
U64

wwPDB Information

Atom count

58 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-04-27

Last modified at

2020-05-29

Status

Released

Obsoleted

Not Assigned