3PU

5-chloro-N-{[(4R)-2,5-dioxo-4-(1,3-thiazol-2-yl)imidazolidin-4-yl]methyl}-1-benzofuran-2-carboxamide

Created:	2014-10-02
Last modified:	2014-12-10

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1 entries where 3PU is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	1
Bond Count	40
Aromatic Bond Count	15

2D diagram of 3PU

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Chemical Component Summary
Name	5-chloro-N-{[(4R)-2,5-dioxo-4-(1,3-thiazol-2-yl)imidazolidin-4-yl]methyl}-1-benzofuran-2-carboxamide
Systematic Name (OpenEye OEToolkits)	N-[[(4R)-2,5-bis(oxidanylidene)-4-(1,3-thiazol-2-yl)imidazolidin-4-yl]methyl]-5-chloranyl-1-benzofuran-2-carboxamide
Formula	C₁₆ H₁₁ Cl N₄ O₄ S
Molecular Weight	390.801
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc2cc(oc2cc1)C(=O)NCC3(NC(=O)NC3=O)c4nccs4
SMILES	CACTVS	3.385	Clc1ccc2oc(cc2c1)C(=O)NC[C]3(NC(=O)NC3=O)c4sccn4
SMILES	OpenEye OEToolkits	1.9.2	c1cc2c(cc1Cl)cc(o2)C(=O)NCC3(C(=O)NC(=O)N3)c4nccs4
Canonical SMILES	CACTVS	3.385	Clc1ccc2oc(cc2c1)C(=O)NC[C@]3(NC(=O)NC3=O)c4sccn4
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1cc2c(cc1Cl)cc(o2)C(=O)NC[C@@]3(C(=O)NC(=O)N3)c4nccs4
InChI	InChI	1.03	InChI=1S/C16H11ClN4O4S/c17-9-1-2-10-8(5-9)6-11(25-10)12(22)19-7-16(14-18-3-4-26-14)13(23)20-15(24)21-16/h1-6H,7H2,(H,19,22)(H2,20,21,23,24)/t16-/m1/s1
InChIKey	InChI	1.03	LBVBVIKJOWWVJX-MRXNPFEDSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3358155
PubChem	86287515
ChEMBL	CHEMBL3358155

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