Chemical Components in the PDB

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1PV : Summary

Code

1PV

One-letter code

X

Molecule name

[4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid

Synonyms

GSK5852

Systematic names

ProgramVersionName
ACDLabs 12.01 [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid
OpenEye OEToolkits 1.7.6 [4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonyl-amino]methyl]-2-fluoranyl-phenyl]boronic acid

Formula

C27 H25 B F2 N2 O6 S

Formal charge

0

Molecular weight

554.37 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1c(B(O)O)ccc(c1)CN(c4c(cc2c(oc(c2C(=O)NC)c3ccc(F)cc3)c4)C5CC5)S(=O)(=O)C
SMILES CACTVS 3.370 CNC(=O)c1c(oc2cc(N(Cc3ccc(B(O)O)c(F)c3)[S](C)(=O)=O)c(cc12)C4CC4)c5ccc(F)cc5
SMILES OpenEye OEToolkits 1.7.6 B(c1ccc(cc1F)CN(c2cc3c(cc2C4CC4)c(c(o3)c5ccc(cc5)F)C(=O)NC)S(=O)(=O)C)(O)O
Canonical SMILES CACTVS 3.370 CNC(=O)c1c(oc2cc(N(Cc3ccc(B(O)O)c(F)c3)[S](C)(=O)=O)c(cc12)C4CC4)c5ccc(F)cc5
Canonical SMILES OpenEye OEToolkits 1.7.6 B(c1ccc(cc1F)CN(c2cc3c(cc2C4CC4)c(c(o3)c5ccc(cc5)F)C(=O)NC)S(=O)(=O)C)(O)O

IUPAC InChI

InChI=1S/C27H25BF2N2O6S/c1-31-27(33)25-20-12-19(16-4-5-16)23(13-24(20)38-26(25)17-6-8-18(29)9-7-17)32(39(2,36)37)14-15-3-10-21(28(34)35)22(30)11-15/h3,6-13,16,34-35H,4-5,14H2,1-2H3,(H,31,33)

IUPAC InChI key

GDSKPIAEYNJODX-UHFFFAOYSA-N
1PV

wwPDB Information

Atom count

64 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-23

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned