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

A1CJN

Summary

Name:	N-[3-(3-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino}-3-oxoprop-1-yn-1-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide
Formula:	C23 H21 N3 O4
Formal charge:	0
Formula weight:	403.431 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	N-[3-(3-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino}-3-oxoprop-1-yn-1-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide
OpenEye OEToolkits	3.1.0.0	5-methyl-~{N}-[3-[3-oxidanylidene-3-[[(2~{S})-1-oxidanyl-3-phenyl-propan-2-yl]amino]prop-1-ynyl]phenyl]-1,2-oxazole-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1cc(no1)C(=O)Nc1cc(C#CC(=O)NC(Cc2ccccc2)CO)ccc1
InChI	InChI	1.06	InChI=1S/C23H21N3O4/c1-16-12-21(26-30-16)23(29)25-19-9-5-8-18(13-19)10-11-22(28)24-20(15-27)14-17-6-3-2-4-7-17/h2-9,12-13,20,27H,14-15H2,1H3,(H,24,28)(H,25,29)/t20-/m0/s1
InChIKey	InChI	1.06	WSDCCYXRBNZEMT-FQEVSTJZSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1onc(c1)C(=O)Nc2cccc(c2)C#CC(=O)N[C@H](CO)Cc3ccccc3
SMILES	CACTVS	3.385	Cc1onc(c1)C(=O)Nc2cccc(c2)C#CC(=O)N[CH](CO)Cc3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cc(no1)C(=O)Nc2cccc(c2)C#CC(=O)N[C@@H](Cc3ccccc3)CO
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc(no1)C(=O)Nc2cccc(c2)C#CC(=O)NC(Cc3ccccc3)CO

251422

PDB entries from 2026-04-01

PDB statistics

PDBj update info

Contact PDBj

numon