3PW

5-chloro-N-{[(4S)-4-(1-methyl-1H-imidazol-2-yl)-2,5-dioxoimidazolidin-4-yl]methyl}-1-benzofuran-2-carboxamide

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

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1 entries where 3PW is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	1
Bond Count	44
Aromatic Bond Count	15

2D diagram of 3PW

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Chemical Component Summary
Name	5-chloro-N-{[(4S)-4-(1-methyl-1H-imidazol-2-yl)-2,5-dioxoimidazolidin-4-yl]methyl}-1-benzofuran-2-carboxamide
Systematic Name (OpenEye OEToolkits)	5-chloranyl-N-[[(4S)-4-(1-methylimidazol-2-yl)-2,5-bis(oxidanylidene)imidazolidin-4-yl]methyl]-1-benzofuran-2-carboxamide
Formula	C₁₇ H₁₄ Cl N₅ O₄
Molecular Weight	387.777
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2NC(=O)NC2(c1nccn1C)CNC(=O)c4oc3ccc(Cl)cc3c4
SMILES	CACTVS	3.385	Cn1ccnc1[C]2(CNC(=O)c3oc4ccc(Cl)cc4c3)NC(=O)NC2=O
SMILES	OpenEye OEToolkits	1.9.2	Cn1ccnc1C2(C(=O)NC(=O)N2)CNC(=O)c3cc4cc(ccc4o3)Cl
Canonical SMILES	CACTVS	3.385	Cn1ccnc1[C@]2(CNC(=O)c3oc4ccc(Cl)cc4c3)NC(=O)NC2=O
Canonical SMILES	OpenEye OEToolkits	1.9.2	Cn1ccnc1[C@]2(C(=O)NC(=O)N2)CNC(=O)c3cc4cc(ccc4o3)Cl
InChI	InChI	1.03	InChI=1S/C17H14ClN5O4/c1-23-5-4-19-14(23)17(15(25)21-16(26)22-17)8-20-13(24)12-7-9-6-10(18)2-3-11(9)27-12/h2-7H,8H2,1H3,(H,20,24)(H2,21,22,25,26)/t17-/m0/s1
InChIKey	InChI	1.03	NPWGFJCNOCYDSO-KRWDZBQOSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3358156
PubChem	86287516
ChEMBL	CHEMBL3358156

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.