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Summary Geometry Related PDB entries

G3R

Summary

Name:	2-{[2-amino-5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]quinazolin-8-yl]amino}ethanol
Formula:	C19 H18 N6 O3
Formal charge:	0
Formula weight:	378.385 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-{[2-amino-5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]quinazolin-8-yl]amino}ethanol
OpenEye OEToolkits	1.7.6	2-[[2-azanyl-5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazolin-8-yl]amino]ethanol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O1c2ccc(cc2OC1)Cc5nc3cc(NCCO)ccc3c4nc(nn45)N
InChI	InChI	1.03	InChI=1S/C19H18N6O3/c20-19-23-18-13-3-2-12(21-5-6-26)9-14(13)22-17(25(18)24-19)8-11-1-4-15-16(7-11)28-10-27-15/h1-4,7,9,21,26H,5-6,8,10H2,(H2,20,24)
InChIKey	InChI	1.03	QPVNTDBWWRFMIC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1nn2c(Cc3ccc4OCOc4c3)nc5cc(NCCO)ccc5c2n1
SMILES	CACTVS	3.385	Nc1nn2c(Cc3ccc4OCOc4c3)nc5cc(NCCO)ccc5c2n1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc2c(cc1Cc3nc4cc(ccc4c5n3nc(n5)N)NCCO)OCO2
SMILES	OpenEye OEToolkits	1.7.6	c1cc2c(cc1Cc3nc4cc(ccc4c5n3nc(n5)N)NCCO)OCO2

223532

건을2024-08-07부터공개중

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