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Summary Geometry Related PDB entries

IK9

Summary

Name:	2-{[(2Z)-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-2-imino-2,3-dihydro[1,2,4]triazolo[1,5-c]quinazolin-10-yl]amino}ethanol
Formula:	C19 H17 F N6 O3
Formal charge:	0
Formula weight:	396.375 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-{[(2Z)-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoro-2-imino-2,3-dihydro[1,2,4]triazolo[1,5-c]quinazolin-10-yl]amino}ethanol
OpenEye OEToolkits	1.7.6	2-[[2-azanylidene-5-(1,3-benzodioxol-5-ylmethyl)-8-fluoranyl-3H-[1,2,4]triazolo[1,5-c]quinazolin-10-yl]amino]ethanol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc3cc2N=C(N1C(=NC(=[N@H])N1)c2c(NCCO)c3)Cc4ccc5OCOc5c4
InChI	InChI	1.03	InChI=1S/C19H17FN6O3/c20-11-7-12(22-3-4-27)17-13(8-11)23-16(26-18(17)24-19(21)25-26)6-10-1-2-14-15(5-10)29-9-28-14/h1-2,5,7-8,22,27H,3-4,6,9H2,(H2,21,25)
InChIKey	InChI	1.03	VTYBTDCJZWSDTA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OCCNc1cc(F)cc2N=C(Cc3ccc4OCOc4c3)N5NC(=N)N=C5c12
SMILES	CACTVS	3.385	OCCNc1cc(F)cc2N=C(Cc3ccc4OCOc4c3)N5NC(=N)N=C5c12
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc2c(cc1CC3=Nc4cc(cc(c4C5=NC(=N)NN35)NCCO)F)OCO2
SMILES	OpenEye OEToolkits	1.7.6	c1cc2c(cc1CC3=Nc4cc(cc(c4C5=NC(=N)NN35)NCCO)F)OCO2

218500

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