K26

N-ACETYL-L-ILE-L-TYR-(R)-1-AMINO-2-(4-HYDROXYPHENYL)ETHYLPHOSPHONIC ACID

Created:	2010-06-18
Last modified:	2011-06-04

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4 entries where K26 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	71
Chiral Atom Count	4
Bond Count	72
Aromatic Bond Count	12

2D diagram of K26

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Chemical Component Summary
Name	N-ACETYL-L-ILE-L-TYR-(R)-1-AMINO-2-(4-HYDROXYPHENYL)ETHYLPHOSPHONIC ACID
Systematic Name (OpenEye OEToolkits)	[(1R)-1-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-2-(4-hydroxyphenyl)ethyl]phosphonic acid
Formula	C₂₅ H₃₄ N₃ O₈ P
Molecular Weight	535.527
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NC(C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)P(=O)(O)O)Cc2ccc(O)cc2)C(C)CC)C
SMILES	CACTVS	3.352	CC[CH](C)[CH](NC(C)=O)C(=O)N[CH](Cc1ccc(O)cc1)C(=O)N[CH](Cc2ccc(O)cc2)[P](O)(O)=O
SMILES	OpenEye OEToolkits	1.6.1	CCC(C)C(C(=O)NC(Cc1ccc(cc1)O)C(=O)NC(Cc2ccc(cc2)O)P(=O)(O)O)NC(=O)C
Canonical SMILES	CACTVS	3.352	CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc2ccc(O)cc2)[P](O)(O)=O
Canonical SMILES	OpenEye OEToolkits	1.6.1	CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N[C@@H](Cc2ccc(cc2)O)P(=O)(O)O)NC(=O)C
InChI	InChI	1.03	InChI=1S/C25H34N3O8P/c1-4-15(2)23(26-16(3)29)25(33)27-21(13-17-5-9-19(30)10-6-17)24(32)28-22(37(34,35)36)14-18-7-11-20(31)12-8-18/h5-12,15,21-23,30-31H,4,13-14H2,1-3H3,(H,26,29)(H,27,33)(H,28,32)(H2,34,35,36)/t15-,21-,22+,23-/m0/s1
InChIKey	InChI	1.03	ZFRNBYWFOLDQKG-FDMHNHSTSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1233799
PubChem	18608377
ChEMBL	CHEMBL1233799

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