Chemical Components in the PDB

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1C0 : Summary

Code

1C0

One-letter code

X

Molecule name

5-cyclopropyl-6-{[(7-fluoro-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)methyl](methylsulfonyl)amino}-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 5-cyclopropyl-6-{[(7-fluoro-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)methyl](methylsulfonyl)amino}-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
OpenEye OEToolkits 1.7.6 5-cyclopropyl-6-[(7-fluoranyl-1-oxidanyl-3H-2,1-benzoxaborol-5-yl)methyl-methylsulfonyl-amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

Formula

C28 H25 B F2 N2 O6 S

Formal charge

0

Molecular weight

566.381 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1c6B(O)OCc6cc(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(Cc3cc(F)c4B(O)OCc4c3)[S](C)(=O)=O)c(cc12)C5CC5)c6ccc(F)cc6
SMILES OpenEye OEToolkits 1.7.6 B1(c2c(cc(cc2F)CN(c3cc4c(cc3C5CC5)c(c(o4)c6ccc(cc6)F)C(=O)NC)S(=O)(=O)C)CO1)O
Canonical SMILES CACTVS 3.370 CNC(=O)c1c(oc2cc(N(Cc3cc(F)c4B(O)OCc4c3)[S](C)(=O)=O)c(cc12)C5CC5)c6ccc(F)cc6
Canonical SMILES OpenEye OEToolkits 1.7.6 B1(c2c(cc(cc2F)CN(c3cc4c(cc3C5CC5)c(c(o4)c6ccc(cc6)F)C(=O)NC)S(=O)(=O)C)CO1)O

IUPAC InChI

InChI=1S/C28H25BF2N2O6S/c1-32-28(34)25-21-11-20(16-3-4-16)23(12-24(21)39-27(25)17-5-7-19(30)8-6-17)33(40(2,36)37)13-15-9-18-14-38-29(35)26(18)22(31)10-15/h5-12,16,35H,3-4,13-14H2,1-2H3,(H,32,34)

IUPAC InChI key

BYQYZNOLMVIJLY-UHFFFAOYSA-N
1C0

wwPDB Information

Atom count

65 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-26

Last modified at

2013-05-03

Status

Released

Obsoleted

Not Assigned