Chemical Components in the PDB

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K4M : Summary

Code

K4M

One-letter code

X

Molecule name

(4-{1-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-1H-1,2,4-triazol-5-yl}-2-fluorophenyl)boronic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (4-{1-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-1H-1,2,4-triazol-5-yl}-2-fluorophenyl)boronic acid
OpenEye OEToolkits 2.0.6 [4-[2-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-1,2,4-triazol-3-yl]-2-fluoranyl-phenyl]boronic acid

Formula

C27 H21 B F2 N4 O4

Formal charge

0

Molecular weight

514.288 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c6(cc(c1n(ncn1)c5cc3c(c(c(c2ccc(cc2)F)o3)C(NC)=O)cc5C4CC4)ccc6B(O)O)F
SMILES CACTVS 3.385 CNC(=O)c1c(oc2cc(n3ncnc3c4ccc(B(O)O)c(F)c4)c(cc12)C5CC5)c6ccc(F)cc6
SMILES OpenEye OEToolkits 2.0.6 B(c1ccc(cc1F)c2ncnn2c3cc4c(cc3C5CC5)c(c(o4)c6ccc(cc6)F)C(=O)NC)(O)O
Canonical SMILES CACTVS 3.385 CNC(=O)c1c(oc2cc(n3ncnc3c4ccc(B(O)O)c(F)c4)c(cc12)C5CC5)c6ccc(F)cc6
Canonical SMILES OpenEye OEToolkits 2.0.6 B(c1ccc(cc1F)c2ncnn2c3cc4c(cc3C5CC5)c(c(o4)c6ccc(cc6)F)C(=O)NC)(O)O

IUPAC InChI

InChI=1S/C27H21BF2N4O4/c1-31-27(35)24-19-11-18(14-2-3-14)22(12-23(19)38-25(24)15-4-7-17(29)8-5-15)34-26(32-13-33-34)16-6-9-20(28(36)37)21(30)10-16/h4-14,36-37H,2-3H2,1H3,(H,31,35)

IUPAC InChI key

JILXKKKBOFQHHM-UHFFFAOYSA-N
K4M

wwPDB Information

Atom count

59 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-10-29

Last modified at

2019-08-30

Status

Released

Obsoleted

Not Assigned