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Summary Geometry Related PDB entries

MBQ

Summary

Name:	2-HYDROXY-5-({1-[(4-METHYLPHENOXY)METHYL]-3-OXOPROP-1-ENYL}AMINO)-L-TYROSINE
Formula:	C20 H22 N2 O6
Formal charge:	0
Formula weight:	386.398 Da
Component type:	L-PEPTIDE LINKING

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2-hydroxy-5-({(1E)-1-[(4-methylphenoxy)methyl]-3-oxoprop-1-en-1-yl}amino)-L-tyrosine
OpenEye OEToolkits	1.5.0	(2S)-2-amino-3-[2,4-dihydroxy-5-[[(E)-1-(4-methylphenoxy)-4-oxo-but-2-en-2-yl]amino]phenyl]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(N)Cc2c(O)cc(O)c(N\C(=C\C=O)COc1ccc(cc1)C)c2
SMILES_CANONICAL	CACTVS	3.341	Cc1ccc(OCC(/Nc2cc(C[C@H](N)C(O)=O)c(O)cc2O)=C\C=O)cc1
SMILES	CACTVS	3.341	Cc1ccc(OCC(Nc2cc(C[CH](N)C(O)=O)c(O)cc2O)=CC=O)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1ccc(cc1)OC/C(=C\C=O)/Nc2cc(c(cc2O)O)C[C@@H](C(=O)O)N
SMILES	OpenEye OEToolkits	1.5.0	Cc1ccc(cc1)OCC(=CC=O)Nc2cc(c(cc2O)O)CC(C(=O)O)N
InChI	InChI	1.03	InChI=1S/C20H22N2O6/c1-12-2-4-15(5-3-12)28-11-14(6-7-23)22-17-9-13(8-16(21)20(26)27)18(24)10-19(17)25/h2-7,9-10,16,22,24-25H,8,11,21H2,1H3,(H,26,27)/b14-6+/t16-/m0/s1
InChIKey	InChI	1.03	FSNBWEOGSXUNGF-CQMBDMNQSA-N

227344

數據於2024-11-13公開中

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