English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

JUV

Summary

Name:	(2R)-3-(4-hydroxyphenyl)-2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propanoic acid
Synonyms:	4-coumaroyl-(R)-3-(4-hydroxyphenyl)lactate
Formula:	C18 H16 O6
Formal charge:	0
Formula weight:	328.316 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R)-3-(4-hydroxyphenyl)-2-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propanoic acid
OpenEye OEToolkits	2.0.6	(2~{R})-3-(4-hydroxyphenyl)-2-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2cc([C@H]=[C@H]C(=O)OC(C(O)=O)Cc1ccc(cc1)O)ccc2O
InChI	InChI	1.03	InChI=1S/C18H16O6/c19-14-6-1-12(2-7-14)5-10-17(21)24-16(18(22)23)11-13-3-8-15(20)9-4-13/h1-10,16,19-20H,11H2,(H,22,23)/b10-5+/t16-/m1/s1
InChIKey	InChI	1.03	LVPGCTXCBGXZHO-ZWIJEDICSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)[C@@H](Cc1ccc(O)cc1)OC(=O)/C=C/c2ccc(O)cc2
SMILES	CACTVS	3.385	OC(=O)[CH](Cc1ccc(O)cc1)OC(=O)C=Cc2ccc(O)cc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(ccc1C[C@H](C(=O)O)OC(=O)/C=C/c2ccc(cc2)O)O
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1CC(C(=O)O)OC(=O)C=Cc2ccc(cc2)O)O

218196

PDB entries from 2024-04-10

PDB statistics

PDBj update info

Contact PDBj

numon