Chemical Components in the PDB

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X3Y : Summary

Code

X3Y

One-letter code

X

Molecule name

4-(4-{[(2-chloro-6-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(oxetan-3-yl)thiophene-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(4-{[(2-chloro-6-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(oxetan-3-yl)thiophene-2-carboxamide
OpenEye OEToolkits 2.0.7 4-[4-[(2-chloranyl-6-fluoranyl-phenyl)carbamoylamino]pyrazol-1-yl]-~{N}-(oxetan-3-yl)thiophene-2-carboxamide

Formula

C18 H15 Cl F N5 O3 S

Formal charge

0

Molecular weight

435.86 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c4(n2ncc(NC(Nc1c(F)cccc1Cl)=O)c2)cc(C(NC3COC3)=O)sc4
SMILES CACTVS 3.385 Fc1cccc(Cl)c1NC(=O)Nc2cnn(c2)c3csc(c3)C(=O)NC4COC4
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(c(c1)Cl)NC(=O)Nc2cnn(c2)c3cc(sc3)C(=O)NC4COC4)F
Canonical SMILES CACTVS 3.385 Fc1cccc(Cl)c1NC(=O)Nc2cnn(c2)c3csc(c3)C(=O)NC4COC4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(c(c1)Cl)NC(=O)Nc2cnn(c2)c3cc(sc3)C(=O)NC4COC4)F

IUPAC InChI

InChI=1S/C18H15ClFN5O3S/c19-13-2-1-3-14(20)16(13)24-18(27)23-10-5-21-25(6-10)12-4-15(29-9-12)17(26)22-11-7-28-8-11/h1-6,9,11H,7-8H2,(H,22,26)(H2,23,24,27)

IUPAC InChI key

ANCCTLHKRLRSAF-UHFFFAOYSA-N
X3Y

wwPDB Information

Atom count

44 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-11-24

Last modified at

2021-02-26

Status

Released

Obsoleted

Not Assigned