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Summary Geometry Related PDB entries

1VA

Summary

Name:	N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide
Formula:	C20 H21 N3 O3
Formal charge:	0
Formula weight:	351.399 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide
OpenEye OEToolkits	1.7.6	3-(4-oxidanylidene-3H-quinazolin-2-yl)-N-[(2S)-1-oxidanyl-3-phenyl-propan-2-yl]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC(Cc1ccccc1)CO)CCC3=Nc2c(cccc2)C(=O)N3
InChI	InChI	1.03	InChI=1S/C20H21N3O3/c24-13-15(12-14-6-2-1-3-7-14)21-19(25)11-10-18-22-17-9-5-4-8-16(17)20(26)23-18/h1-9,15,24H,10-13H2,(H,21,25)(H,22,23,26)/t15-/m0/s1
InChIKey	InChI	1.03	PKPIHOLUWUTPLW-HNNXBMFYSA-N
SMILES_CANONICAL	CACTVS	3.370	OC[C@H](Cc1ccccc1)NC(=O)CCC2=Nc3ccccc3C(=O)N2
SMILES	CACTVS	3.370	OC[CH](Cc1ccccc1)NC(=O)CCC2=Nc3ccccc3C(=O)N2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc(cc1)C[C@@H](CO)NC(=O)CCC2=Nc3ccccc3C(=O)N2
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)CC(CO)NC(=O)CCC2=Nc3ccccc3C(=O)N2

221371

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