Chemical Components in the PDB

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8UL : Summary

Code

8UL

One-letter code

X

Molecule name

1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]piperidine-4-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]piperidine-4-carboxylic acid

Formula

C23 H26 F N5 O3

Formal charge

0

Molecular weight

439.483 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)[C]1(c2cc(F)cc(c2)N3CCC(CC3)C(O)=O)C(=C(N)Oc4n[nH]c(C)c14)C#N
SMILES OpenEye OEToolkits 2.0.6 Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)F)N4CCC(CC4)C(=O)O)C(C)C)C#N)N
Canonical SMILES CACTVS 3.385 CC(C)[C@]1(c2cc(F)cc(c2)N3CCC(CC3)C(O)=O)C(=C(N)Oc4n[nH]c(C)c14)C#N
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)F)N4CCC(CC4)C(=O)O)C(C)C)C#N)N

IUPAC InChI

InChI=1S/C23H26FN5O3/c1-12(2)23(18(11-25)20(26)32-21-19(23)13(3)27-28-21)15-8-16(24)10-17(9-15)29-6-4-14(5-7-29)22(30)31/h8-10,12,14H,4-7,26H2,1-3H3,(H,27,28)(H,30,31)/t23-/m0/s1

IUPAC InChI key

JPUKBKCOTBHVDC-QHCPKHFHSA-N
8UL

wwPDB Information

Atom count

58 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-09-26

Last modified at

2018-09-21

Status

Released

Obsoleted

Not Assigned