YW5

2-[(R)-(1H-benzimidazol-2-yl)(3-fluorophenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-2,3-dihydro-1H-isoindol-1-one

Created:	2023-02-27
Last modified:	2024-03-13

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2 entries where YW5 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	71
Chiral Atom Count	1
Bond Count	77
Aromatic Bond Count	28

2D diagram of YW5

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Chemical Component Summary
Name	2-[(R)-(1H-benzimidazol-2-yl)(3-fluorophenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-2,3-dihydro-1H-isoindol-1-one
Systematic Name (OpenEye OEToolkits)	2-[(~{R})-1~{H}-benzimidazol-2-yl-(3-fluorophenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3~{H}-isoindol-1-one
Formula	C₃₄ H₃₁ F N₄ O
Molecular Weight	530.635
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN1CCC(CC1)c1ccc(cc1)c1ccc2CN(C(c3cccc(F)c3)c3nc4ccccc4[NH]3)C(=O)c2c1
SMILES	CACTVS	3.385	CN1CCC(CC1)c2ccc(cc2)c3ccc4CN([CH](c5cccc(F)c5)c6[nH]c7ccccc7n6)C(=O)c4c3
SMILES	OpenEye OEToolkits	2.0.7	CN1CCC(CC1)c2ccc(cc2)c3ccc4c(c3)C(=O)N(C4)C(c5cccc(c5)F)c6[nH]c7ccccc7n6
Canonical SMILES	CACTVS	3.385	CN1CCC(CC1)c2ccc(cc2)c3ccc4CN([C@H](c5cccc(F)c5)c6[nH]c7ccccc7n6)C(=O)c4c3
Canonical SMILES	OpenEye OEToolkits	2.0.7	CN1CCC(CC1)c2ccc(cc2)c3ccc4c(c3)C(=O)N(C4)[C@H](c5cccc(c5)F)c6[nH]c7ccccc7n6
InChI	InChI	1.06	InChI=1S/C34H31FN4O/c1-38-17-15-24(16-18-38)22-9-11-23(12-10-22)25-13-14-27-21-39(34(40)29(27)20-25)32(26-5-4-6-28(35)19-26)33-36-30-7-2-3-8-31(30)37-33/h2-14,19-20,24,32H,15-18,21H2,1H3,(H,36,37)/t32-/m1/s1
InChIKey	InChI	1.06	ZMKPSKAUYOLPIA-JGCGQSQUSA-N

Related Resource References

Resource Name	Reference
PubChem	170984263

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.