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Summary Geometry Related PDB entries

NBQ

Summary

Name:	2-HYDROXY-5-({1-[(2-NAPHTHYLOXY)METHYL]-3-OXOPROP-1-ENYL}AMINO)TYROSINE
Formula:	C23 H22 N2 O6
Formal charge:	0
Formula weight:	422.431 Da
Component type:	L-PEPTIDE LINKING

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2-hydroxy-5-({(1E)-1-[(naphthalen-2-yloxy)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-naphthalen-2-yloxy-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)Cc3c(O)cc(O)c(N\C(=C\C=O)COc2cc1ccccc1cc2)c3
SMILES_CANONICAL	CACTVS	3.341	N[C@@H](Cc1cc(N\C(COc2ccc3ccccc3c2)=C\C=O)c(O)cc1O)C(O)=O
SMILES	CACTVS	3.341	N[CH](Cc1cc(NC(COc2ccc3ccccc3c2)=CC=O)c(O)cc1O)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc2cc(ccc2c1)OC/C(=C\C=O)/Nc3cc(c(cc3O)O)C[C@@H](C(=O)O)N
SMILES	OpenEye OEToolkits	1.5.0	c1ccc2cc(ccc2c1)OCC(=CC=O)Nc3cc(c(cc3O)O)CC(C(=O)O)N
InChI	InChI	1.03	InChI=1S/C23H22N2O6/c24-19(23(29)30)10-16-11-20(22(28)12-21(16)27)25-17(7-8-26)13-31-18-6-5-14-3-1-2-4-15(14)9-18/h1-9,11-12,19,25,27-28H,10,13,24H2,(H,29,30)/b17-7+/t19-/m0/s1
InChIKey	InChI	1.03	PZWMZAFFUAWVDN-CQXYXCHQSA-N

227344

건을2024-11-13부터공개중

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