Y38

N-[2-(benzoylamino)ethyl]-N-(biphenyl-4-ylsulfonyl)-D-valine

Created:	2012-09-25
Last modified:	2013-04-24

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1 entries where Y38 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	62
Chiral Atom Count	1
Bond Count	64
Aromatic Bond Count	18

2D diagram of Y38

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Chemical Component Summary
Name	N-[2-(benzoylamino)ethyl]-N-(biphenyl-4-ylsulfonyl)-D-valine
Systematic Name (OpenEye OEToolkits)	(2R)-2-[2-benzamidoethyl-(4-phenylphenyl)sulfonyl-amino]-3-methyl-butanoic acid
Formula	C₂₆ H₂₈ N₂ O₅ S
Molecular Weight	480.576
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(N(C(C(=O)O)C(C)C)CCNC(=O)c1ccccc1)c3ccc(c2ccccc2)cc3
SMILES	CACTVS	3.370	CC(C)[CH](N(CCNC(=O)c1ccccc1)[S](=O)(=O)c2ccc(cc2)c3ccccc3)C(O)=O
SMILES	OpenEye OEToolkits	1.7.6	CC(C)C(C(=O)O)N(CCNC(=O)c1ccccc1)S(=O)(=O)c2ccc(cc2)c3ccccc3
Canonical SMILES	CACTVS	3.370	CC(C)[C@@H](N(CCNC(=O)c1ccccc1)[S](=O)(=O)c2ccc(cc2)c3ccccc3)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC(C)[C@H](C(=O)O)N(CCNC(=O)c1ccccc1)S(=O)(=O)c2ccc(cc2)c3ccccc3
InChI	InChI	1.03	InChI=1S/C26H28N2O5S/c1-19(2)24(26(30)31)28(18-17-27-25(29)22-11-7-4-8-12-22)34(32,33)23-15-13-21(14-16-23)20-9-5-3-6-10-20/h3-16,19,24H,17-18H2,1-2H3,(H,27,29)(H,30,31)/t24-/m1/s1
InChIKey	InChI	1.03	BKYHPXRQAHYJBN-XMMPIXPASA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3971551
PubChem	71304796
ChEMBL	CHEMBL3971551

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