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Summary Geometry Related PDB entries

TTS

Summary

Name:	3-((3E)-4-HYDROXY-3-{[2-(4-HYDROXYPHENYL)ETHYL]IMINO}-6-OXOCYCLOHEXA-1,4-DIEN-1-YL)ALANINE
Formula:	C17 H18 N2 O5
Formal charge:	0
Formula weight:	330.335 Da
Component type:	L-PEPTIDE LINKING

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3-[(3E)-4-hydroxy-3-{[2-(4-hydroxyphenyl)ethyl]imino}-6-oxocyclohexa-1,4-dien-1-yl]-L-alanine
OpenEye OEToolkits	1.5.0	(2S)-2-amino-3-[(3E)-4-hydroxy-3-[2-(4-hydroxyphenyl)ethylimino]-6-oxo-1-cyclohexa-1,4-dienyl]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C2C=C(O)/C(=N/CCc1ccc(O)cc1)C=C2CC(C(=O)O)N
SMILES_CANONICAL	CACTVS	3.341	N[C@@H](CC1=CC(=NCCc2ccc(O)cc2)C(=CC1=O)O)C(O)=O
SMILES	CACTVS	3.341	N[CH](CC1=CC(=NCCc2ccc(O)cc2)C(=CC1=O)O)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(ccc1CC/N=C/2\C=C(C(=O)C=C2O)C[C@@H](C(=O)O)N)O
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1CCN=C2C=C(C(=O)C=C2O)CC(C(=O)O)N)O
InChI	InChI	1.03	InChI=1S/C17H18N2O5/c18-13(17(23)24)7-11-8-14(16(22)9-15(11)21)19-6-5-10-1-3-12(20)4-2-10/h1-4,8-9,13,20,22H,5-7,18H2,(H,23,24)/b19-14+/t13-/m0/s1
InChIKey	InChI	1.03	IBNHJDACIBZXSZ-AZDDOORDSA-N

222415

PDB entries from 2024-07-10

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