WBA

N-{(1S)-5-[(2-fluoro-6-hydroxybenzene-1-carbonyl)amino]-1-[5-(naphthalen-2-yl)-1H-imidazol-2-yl]pentyl}-1,3-thiazole-5-carboxamide

Created: 2020-10-07
Last modified:  2020-12-30

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count1
Bond Count69
Aromatic Bond Count27
2D diagram of WBA
Toggle HydrogenToggle Labels

Chemical Component Summary

NameN-{(1S)-5-[(2-fluoro-6-hydroxybenzene-1-carbonyl)amino]-1-[5-(naphthalen-2-yl)-1H-imidazol-2-yl]pentyl}-1,3-thiazole-5-carboxamide
Systematic Name (OpenEye OEToolkits)~{N}-[(1~{S})-5-[(2-fluoranyl-6-oxidanyl-phenyl)carbonylamino]-1-(5-naphthalen-2-yl-1~{H}-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide
FormulaC29 H26 F N5 O3 S
Molecular Weight543.612
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c5ccc(c(C(NCCCCC(c1nc(cn1)c3ccc2ccccc2c3)NC(c4cncs4)=O)=O)c5O)F
SMILESCACTVS3.385Oc1cccc(F)c1C(=O)NCCCC[CH](NC(=O)c2scnc2)c3[nH]c(cn3)c4ccc5ccccc5c4
SMILESOpenEye OEToolkits2.0.7c1ccc2cc(ccc2c1)c3cnc([nH]3)C(CCCCNC(=O)c4c(cccc4F)O)NC(=O)c5cncs5
Canonical SMILESCACTVS3.385 Oc1cccc(F)c1C(=O)NCCCC[C@H](NC(=O)c2scnc2)c3[nH]c(cn3)c4ccc5ccccc5c4
Canonical SMILESOpenEye OEToolkits2.0.7 c1ccc2cc(ccc2c1)c3cnc([nH]3)[C@H](CCCCNC(=O)c4c(cccc4F)O)NC(=O)c5cncs5
InChIInChI1.03 InChI=1S/C29H26FN5O3S/c30-21-8-5-10-24(36)26(21)29(38)32-13-4-3-9-22(35-28(37)25-16-31-17-39-25)27-33-15-23(34-27)20-12-11-18-6-1-2-7-19(18)14-20/h1-2,5-8,10-12,14-17,22,36H,3-4,9,13H2,(H,32,38)(H,33,34)(H,35,37)/t22-/m0/s1
InChIKeyInChI1.03 BBLOAIWXSMVTHJ-QFIPXVFZSA-N

Related Resource References

Resource NameReference
PubChem 155289404