English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

M95

Summary

Name:	(2E)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-oxo-1,4-dihydroquinazolin-2-yl)prop-2-enamide
Formula:	C20 H19 N3 O3
Formal charge:	0
Formula weight:	349.383 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C3N=C(\C=C\C(=O)NC(Cc1ccccc1)CO)Nc2ccccc23
InChI	InChI	1.03	InChI=1S/C20H19N3O3/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/h1-11,15,24H,12-13H2,(H,21,25)(H,22,23,26)/b11-10+/t15-/m0/s1
InChIKey	InChI	1.03	VFWJQFJBFDGGJD-NKSUMMKUSA-N
SMILES_CANONICAL	CACTVS	3.370	OC[C@H](Cc1ccccc1)NC(=O)/C=C/C2=NC(=O)c3ccccc3N2
SMILES	CACTVS	3.370	OC[CH](Cc1ccccc1)NC(=O)C=CC2=NC(=O)c3ccccc3N2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc(cc1)C[C@@H](CO)NC(=O)/C=C/C2=NC(=O)c3ccccc3N2
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)CC(CO)NC(=O)C=CC2=NC(=O)c3ccccc3N2

221051

PDB entries from 2024-06-12

PDB statistics

PDBj update info

Contact PDBj

numon