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Summary Geometry Related PDB entries

PJJ

Summary

Name:	(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoic acid
Formula:	C19 H23 N O3
Formal charge:	0
Formula weight:	313.391 Da
Component type:	peptide-like

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoic acid
OpenEye OEToolkits	1.7.0	(2R,4S,5S)-5-azanyl-4-hydroxy-6-phenyl-2-(phenylmethyl)hexanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(Cc1ccccc1)CC(O)C(N)Cc2ccccc2
SMILES_CANONICAL	CACTVS	3.370	N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc2ccccc2)C(O)=O
SMILES	CACTVS	3.370	N[CH](Cc1ccccc1)[CH](O)C[CH](Cc2ccccc2)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	c1ccc(cc1)C[C@H](C[C@@H]([C@H](Cc2ccccc2)N)O)C(=O)O
SMILES	OpenEye OEToolkits	1.7.0	c1ccc(cc1)CC(CC(C(Cc2ccccc2)N)O)C(=O)O
InChI	InChI	1.03	InChI=1S/C19H23NO3/c20-17(12-15-9-5-2-6-10-15)18(21)13-16(19(22)23)11-14-7-3-1-4-8-14/h1-10,16-18,21H,11-13,20H2,(H,22,23)/t16-,17+,18+/m1/s1
InChIKey	InChI	1.03	FXTZKZFWIYSHRP-SQNIBIBYSA-N

221716

PDB entries from 2024-06-26

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