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Summary Geometry Related PDB entries

A1L2T

Summary

Name:	~{N}4-(1,3-benzodioxol-5-ylmethyl)-6-(1~{H}-indol-4-yl)pyrimidine-2,4-diamine
Formula:	C20 H17 N5 O2
Formal charge:	0
Formula weight:	359.381 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}4-(1,3-benzodioxol-5-ylmethyl)-6-(1~{H}-indol-4-yl)pyrimidine-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H17N5O2/c21-20-24-16(13-2-1-3-15-14(13)6-7-22-15)9-19(25-20)23-10-12-4-5-17-18(8-12)27-11-26-17/h1-9,22H,10-11H2,(H3,21,23,24,25)
InChIKey	InChI	1.06	SPALQHNRNFKUDI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1nc(NCc2ccc3OCOc3c2)cc(n1)c4cccc5[nH]ccc45
SMILES	CACTVS	3.385	Nc1nc(NCc2ccc3OCOc3c2)cc(n1)c4cccc5[nH]ccc45
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c2cc[nH]c2c1)c3cc(nc(n3)N)NCc4ccc5c(c4)OCO5
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c2cc[nH]c2c1)c3cc(nc(n3)N)NCc4ccc5c(c4)OCO5

238582

数据于2025-07-09公开中

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