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Summary Geometry Related PDB entries

4BU

Summary

Name:	(2S)-2-amino-5-[[4-[(2S)-2-hydroxy-2-phenyl-ethoxy]phenyl]amino]-5-oxo-pentanoic acid
Formula:	C19 H22 N2 O5
Formal charge:	0
Formula weight:	358.388 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-{4-[(2S)-2-hydroxy-2-phenylethoxy]phenyl}-L-glutamine
OpenEye OEToolkits	1.5.0	(2S)-2-amino-5-[[4-[(2S)-2-hydroxy-2-phenyl-ethoxy]phenyl]amino]-5-oxo-pentanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(N)CCC(=O)Nc2ccc(OCC(O)c1ccccc1)cc2
SMILES_CANONICAL	CACTVS	3.341	N[C@@H](CCC(=O)Nc1ccc(OC[C@@H](O)c2ccccc2)cc1)C(O)=O
SMILES	CACTVS	3.341	N[CH](CCC(=O)Nc1ccc(OC[CH](O)c2ccccc2)cc1)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc(cc1)[C@@H](COc2ccc(cc2)NC(=O)CC[C@@H](C(=O)O)N)O
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)C(COc2ccc(cc2)NC(=O)CCC(C(=O)O)N)O
InChI	InChI	1.03	InChI=1S/C19H22N2O5/c20-16(19(24)25)10-11-18(23)21-14-6-8-15(9-7-14)26-12-17(22)13-4-2-1-3-5-13/h1-9,16-17,22H,10-12,20H2,(H,21,23)(H,24,25)/t16-,17+/m0/s1
InChIKey	InChI	1.03	HHPPMARBWOSMFL-DLBZAZTESA-N

221371

PDB entries from 2024-06-19

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