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Summary Geometry Related PDB entries

A1B1O

Summary

Name:	(1R)-1-(1-methyl-1H-indazol-3-yl)-N-[2-(1,3-oxazol-4-yl)ethyl]prop-2-yn-1-amine
Formula:	C16 H16 N4 O
Formal charge:	0
Formula weight:	280.324 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(1R)-1-(1-methyl-1H-indazol-3-yl)-N-[2-(1,3-oxazol-4-yl)ethyl]prop-2-yn-1-amine
OpenEye OEToolkits	3.1.0.0	(1~{S})-1-(1-methylindazol-3-yl)-~{N}-[2-(1,3-oxazol-4-yl)ethyl]prop-2-yn-1-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cn1nc(C(NCCc2cocn2)C#C)c2ccccc21
InChI	InChI	1.06	InChI=1S/C16H16N4O/c1-3-14(17-9-8-12-10-21-11-18-12)16-13-6-4-5-7-15(13)20(2)19-16/h1,4-7,10-11,14,17H,8-9H2,2H3
InChIKey	InChI	1.06	MQYDMMMAXHURPN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1nc([C@H](NCCc2cocn2)C#C)c3ccccc13
SMILES	CACTVS	3.385	Cn1nc([CH](NCCc2cocn2)C#C)c3ccccc13
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cn1c2ccccc2c(n1)[C@H](C#C)NCCc3cocn3
SMILES	OpenEye OEToolkits	3.1.0.0	Cn1c2ccccc2c(n1)C(C#C)NCCc3cocn3

248636

PDB entries from 2026-02-04

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