HYB

[2-(2-METHYL-PROPANE-2-SULFONYLMETHYL)-3-NAPHTHALEN-1-YL-PROPIONYL-VALINYL]-PHENYLALANINOL

Created:	1999-07-08
Last modified:	2011-06-04

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1 entries where HYB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	82
Chiral Atom Count	3
Bond Count	84
Aromatic Bond Count	17

2D diagram of HYB

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Chemical Component Summary
Name	[2-(2-METHYL-PROPANE-2-SULFONYLMETHYL)-3-NAPHTHALEN-1-YL-PROPIONYL-VALINYL]-PHENYLALANINOL
Systematic Name (OpenEye OEToolkits)	(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-yl-propanoyl]amino]-N-[(2S)-1-hydroxy-3-phenyl-propan-2-yl]-3-methyl-butanamide
Formula	C₃₂ H₄₂ N₂ O₅ S
Molecular Weight	566.751
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(C(C)(C)C)CC(C(=O)NC(C(=O)NC(Cc1ccccc1)CO)C(C)C)Cc3c2ccccc2ccc3
SMILES	CACTVS	3.341	CC(C)[CH](NC(=O)[CH](Cc1cccc2ccccc12)C[S](=O)(=O)C(C)(C)C)C(=O)N[CH](CO)Cc3ccccc3
SMILES	OpenEye OEToolkits	1.5.0	CC(C)C(C(=O)NC(Cc1ccccc1)CO)NC(=O)C(Cc2cccc3c2cccc3)CS(=O)(=O)C(C)(C)C
Canonical SMILES	CACTVS	3.341	CC(C)[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)C[S](=O)(=O)C(C)(C)C)C(=O)N[C@H](CO)Cc3ccccc3
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)CO)NC(=O)[C@H](Cc2cccc3c2cccc3)CS(=O)(=O)C(C)(C)C
InChI	InChI	1.03	InChI=1S/C32H42N2O5S/c1-22(2)29(31(37)33-27(20-35)18-23-12-7-6-8-13-23)34-30(36)26(21-40(38,39)32(3,4)5)19-25-16-11-15-24-14-9-10-17-28(24)25/h6-17,22,26-27,29,35H,18-21H2,1-5H3,(H,33,37)(H,34,36)/t26-,27+,29+/m1/s1
InChIKey	InChI	1.03	DRAZKRRTKFXIQX-XQFUHLNNSA-N

Related Resource References

Resource Name	Reference
PubChem	445659

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.