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Summary Geometry Related PDB entries

0VD

Summary

Name:	(3S)-3-amino-1-[4-(benzyloxy)phenyl]-4-(1H-imidazol-4-yl)butan-2-one
Formula:	C20 H21 N3 O2
Formal charge:	0
Formula weight:	335.4 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3S)-3-amino-1-[4-(benzyloxy)phenyl]-4-(1H-imidazol-4-yl)butan-2-one
OpenEye OEToolkits	1.7.6	(3S)-3-azanyl-4-(1H-imidazol-4-yl)-1-(4-phenylmethoxyphenyl)butan-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(C(N)Cc1ncnc1)Cc3ccc(OCc2ccccc2)cc3
InChI	InChI	1.03	InChI=1S/C20H21N3O2/c21-19(11-17-12-22-14-23-17)20(24)10-15-6-8-18(9-7-15)25-13-16-4-2-1-3-5-16/h1-9,12,14,19H,10-11,13,21H2,(H,22,23)/t19-/m0/s1
InChIKey	InChI	1.03	JPAWSYOZOLVNBT-IBGZPJMESA-N
SMILES_CANONICAL	CACTVS	3.370	N[C@@H](Cc1c[nH]cn1)C(=O)Cc2ccc(OCc3ccccc3)cc2
SMILES	CACTVS	3.370	N[CH](Cc1c[nH]cn1)C(=O)Cc2ccc(OCc3ccccc3)cc2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc(cc1)COc2ccc(cc2)CC(=O)[C@H](Cc3c[nH]cn3)N
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)COc2ccc(cc2)CC(=O)C(Cc3c[nH]cn3)N

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