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Summary Geometry Related PDB entries

A1CJL

Summary

Name:	N-[3-(3-{[(2R)-2,3-dihydroxypropyl]amino}-3-oxoprop-1-yn-1-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide
Formula:	C17 H17 N3 O5
Formal charge:	0
Formula weight:	343.334 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1cc(no1)C(=O)Nc1cc(C#CC(=O)NCC(O)CO)ccc1
InChI	InChI	1.06	InChI=1S/C17H17N3O5/c1-11-7-15(20-25-11)17(24)19-13-4-2-3-12(8-13)5-6-16(23)18-9-14(22)10-21/h2-4,7-8,14,21-22H,9-10H2,1H3,(H,18,23)(H,19,24)/t14-/m1/s1
InChIKey	InChI	1.06	GHIQANNJNVHKPU-CQSZACIVSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1onc(c1)C(=O)Nc2cccc(c2)C#CC(=O)NC[C@@H](O)CO
SMILES	CACTVS	3.385	Cc1onc(c1)C(=O)Nc2cccc(c2)C#CC(=O)NC[CH](O)CO
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cc(no1)C(=O)Nc2cccc(c2)C#CC(=O)NC[C@H](CO)O
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc(no1)C(=O)Nc2cccc(c2)C#CC(=O)NCC(CO)O

254227

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