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Summary Geometry Related PDB entries

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Summary

Name:	2-{4-[1-(QUINOLIN-6-YLMETHYL)-1H-[1,2,3]TRIAZOLO[4,5-B]PYRAZIN-6-YL]-1H-PYRAZOL-1-YL}ETHANOL
Formula:	C19 H16 N8 O
Formal charge:	0
Formula weight:	372.383 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-{4-[1-(quinolin-6-ylmethyl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-6-yl]-1H-pyrazol-1-yl}ethanol
OpenEye OEToolkits	1.9.2	2-[4-[3-(quinolin-6-ylmethyl)-[1,2,3]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OCCn5ncc(c1nc2c(nc1)nnn2Cc4cc3cccnc3cc4)c5
InChI	InChI	1.03	InChI=1S/C19H16N8O/c28-7-6-26-12-15(9-22-26)17-10-21-18-19(23-17)27(25-24-18)11-13-3-4-16-14(8-13)2-1-5-20-16/h1-5,8-10,12,28H,6-7,11H2
InChIKey	InChI	1.03	PDMUGYOXRHVNMO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OCCn1cc(cn1)c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2
SMILES	CACTVS	3.385	OCCn1cc(cn1)c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc2cc(ccc2nc1)Cn3c4c(ncc(n4)c5cnn(c5)CCO)nn3
SMILES	OpenEye OEToolkits	1.9.2	c1cc2cc(ccc2nc1)Cn3c4c(ncc(n4)c5cnn(c5)CCO)nn3

222415

数据于2024-07-10公开中

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