W7U

(5R)-3-{[(4-chlorophenyl)sulfanyl]methyl}-1-methyl-4,5-dihydro-1H-pyrazol-5-ol

Created:	2023-05-09
Last modified:	2023-06-14

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1 entries where W7U is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	29
Chiral Atom Count	1
Bond Count	30
Aromatic Bond Count	6

2D diagram of W7U

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Chemical Component Summary
Name	(5R)-3-{[(4-chlorophenyl)sulfanyl]methyl}-1-methyl-4,5-dihydro-1H-pyrazol-5-ol
Systematic Name (OpenEye OEToolkits)	5-[(4-chlorophenyl)sulfanylmethyl]-2-methyl-3,4-dihydropyrazol-3-ol
Formula	C₁₁ H₁₃ Cl N₂ O S
Molecular Weight	256.752
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN1N=C(CSc2ccc(Cl)cc2)CC1O
SMILES	CACTVS	3.385	CN1N=C(CSc2ccc(Cl)cc2)C[CH]1O
SMILES	OpenEye OEToolkits	2.0.7	CN1C(CC(=N1)CSc2ccc(cc2)Cl)O
Canonical SMILES	CACTVS	3.385	CN1N=C(CSc2ccc(Cl)cc2)C[C@H]1O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CN1C(CC(=N1)CSc2ccc(cc2)Cl)O
InChI	InChI	1.06	InChI=1S/C11H13ClN2OS/c1-14-11(15)6-9(13-14)7-16-10-4-2-8(12)3-5-10/h2-5,11,15H,6-7H2,1H3
InChIKey	InChI	1.06	SEHNKXYOITWYIH-UHFFFAOYSA-N

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.