X0D

(R)-2-(3-(3-((2,4-DIFLUOROPENYL)ETHYNYL)BENZOYL)-3-PROPYLUREIDO)-3-(ISOBUTYLTHIO) PROPANOIC ACID

Created:	2013-10-09
Last modified:	2014-09-05

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1 entries where X0D is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	63
Chiral Atom Count	1
Bond Count	64
Aromatic Bond Count	12

2D diagram of X0D

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Chemical Component Summary
Name	(R)-2-(3-(3-((2,4-DIFLUOROPENYL)ETHYNYL)BENZOYL)-3-PROPYLUREIDO)-3-(ISOBUTYLTHIO) PROPANOIC ACID
Systematic Name (OpenEye OEToolkits)	(2R)-2-[[[3-[2-[2,4-bis(fluoranyl)phenyl]ethynyl]phenyl]carbonyl-propyl-carbamoyl]amino]-3-(2-methylpropylsulfanyl)propanoic acid
Formula	C₂₆ H₂₈ F₂ N₂ O₄ S
Molecular Weight	502.573
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc2cc(F)ccc2C#Cc1cccc(C(=O)N(C(=O)NC(C(=O)O)CSCC(C)C)CCC)c1
SMILES	CACTVS	3.385	CCCN(C(=O)N[CH](CSCC(C)C)C(O)=O)C(=O)c1cccc(c1)C#Cc2ccc(F)cc2F
SMILES	OpenEye OEToolkits	1.9.2	CCCN(C(=O)c1cccc(c1)C#Cc2ccc(cc2F)F)C(=O)NC(CSCC(C)C)C(=O)O
Canonical SMILES	CACTVS	3.385	CCCN(C(=O)N[C@@H](CSCC(C)C)C(O)=O)C(=O)c1cccc(c1)C#Cc2ccc(F)cc2F
Canonical SMILES	OpenEye OEToolkits	1.9.2	CCCN(C(=O)c1cccc(c1)C#Cc2ccc(cc2F)F)C(=O)N[C@@H](CSCC(C)C)C(=O)O
InChI	InChI	1.03	InChI=1S/C26H28F2N2O4S/c1-4-12-30(26(34)29-23(25(32)33)16-35-15-17(2)3)24(31)20-7-5-6-18(13-20)8-9-19-10-11-21(27)14-22(19)28/h5-7,10-11,13-14,17,23H,4,12,15-16H2,1-3H3,(H,29,34)(H,32,33)/t23-/m0/s1
InChIKey	InChI	1.03	KBNODIQMRDIBMX-QHCPKHFHSA-N

Related Resource References

Resource Name	Reference
PubChem	72715983
ChEMBL	CHEMBL3125475

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