WB4

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

Created:	2020-10-06
Last modified:	2020-12-30

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1 entries where WB4 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	68
Chiral Atom Count	1
Bond Count	72
Aromatic Bond Count	27

2D diagram of WB4

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Chemical Component Summary
Name	N-{(1S)-5-{[2-(methylsulfanyl)benzene-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-methylsulfanylphenyl)carbonylamino]-1-(5-naphthalen-2-yl-1~{H}-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide
Formula	C₃₀ H₂₉ N₅ O₂ S₂
Molecular Weight	555.714
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(NC(=O)c1cncs1)(CCCCNC(=O)c2c(cccc2)SC)c3nc(cn3)c4cc5ccccc5cc4
SMILES	CACTVS	3.385	CSc1ccccc1C(=O)NCCCC[CH](NC(=O)c2scnc2)c3[nH]c(cn3)c4ccc5ccccc5c4
SMILES	OpenEye OEToolkits	2.0.7	CSc1ccccc1C(=O)NCCCCC(c2[nH]c(cn2)c3ccc4ccccc4c3)NC(=O)c5cncs5
Canonical SMILES	CACTVS	3.385	CSc1ccccc1C(=O)NCCCC[C@H](NC(=O)c2scnc2)c3[nH]c(cn3)c4ccc5ccccc5c4
Canonical SMILES	OpenEye OEToolkits	2.0.7	CSc1ccccc1C(=O)NCCCC[C@@H](c2[nH]c(cn2)c3ccc4ccccc4c3)NC(=O)c5cncs5
InChI	InChI	1.03	InChI=1S/C30H29N5O2S2/c1-38-26-12-5-4-10-23(26)29(36)32-15-7-6-11-24(35-30(37)27-18-31-19-39-27)28-33-17-25(34-28)22-14-13-20-8-2-3-9-21(20)16-22/h2-5,8-10,12-14,16-19,24H,6-7,11,15H2,1H3,(H,32,36)(H,33,34)(H,35,37)/t24-/m0/s1
InChIKey	InChI	1.03	IBVNIPPBTCWYJG-DEOSSOPVSA-N

Related Resource References

Resource Name	Reference
PubChem	155289405

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