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Summary Geometry Related PDB entries

E42

Summary

Name:	(R)-2-amino-3-(3'-hydroxybiphenyl-3-yl)propanoic acid
Formula:	C15 H15 N O3
Formal charge:	0
Formula weight:	257.284 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R)-2-amino-3-(3'-hydroxybiphenyl-3-yl)propanoic acid (non-preferred name)
OpenEye OEToolkits	1.9.2	(2R)-2-azanyl-3-[3-(3-hydroxyphenyl)phenyl]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(cccc1CC(C(=O)O)N)c2cccc(c2)O
InChI	InChI	1.03	InChI=1S/C15H15NO3/c16-14(15(18)19)8-10-3-1-4-11(7-10)12-5-2-6-13(17)9-12/h1-7,9,14,17H,8,16H2,(H,18,19)/t14-/m1/s1
InChIKey	InChI	1.03	KLQKIRKWYATAMF-CQSZACIVSA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@H](Cc1cccc(c1)c2cccc(O)c2)C(O)=O
SMILES	CACTVS	3.385	N[CH](Cc1cccc(c1)c2cccc(O)c2)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(cc(c1)c2cccc(c2)O)C[C@H](C(=O)O)N
SMILES	OpenEye OEToolkits	1.9.2	c1cc(cc(c1)c2cccc(c2)O)CC(C(=O)O)N

222415

數據於2024-07-10公開中

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