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Summary Geometry Related PDB entries

RL3

Summary

Name:	[5-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2,4-dihydroxyphenyl](4-methylpiperazin-1-yl)methanone
Formula:	C18 H18 Br N5 O3
Formal charge:	0
Formula weight:	432.271 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[5-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2,4-dihydroxyphenyl](4-methylpiperazin-1-yl)methanone
OpenEye OEToolkits	1.7.6	[5-(6-bromanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2,4-bis(oxidanyl)phenyl]-(4-methylpiperazin-1-yl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N1CCN(C)CC1)c4cc(c3nnc2ccc(Br)cn23)c(O)cc4O
InChI	InChI	1.03	InChI=1S/C18H18BrN5O3/c1-22-4-6-23(7-5-22)18(27)13-8-12(14(25)9-15(13)26)17-21-20-16-3-2-11(19)10-24(16)17/h2-3,8-10,25-26H,4-7H2,1H3
InChIKey	InChI	1.03	MORDYVAZUXQMHB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CC1)C(=O)c2cc(c(O)cc2O)c3nnc4ccc(Br)cn34
SMILES	CACTVS	3.385	CN1CCN(CC1)C(=O)c2cc(c(O)cc2O)c3nnc4ccc(Br)cn34
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CN1CCN(CC1)C(=O)c2cc(c(cc2O)O)c3nnc4n3cc(cc4)Br
SMILES	OpenEye OEToolkits	1.7.6	CN1CCN(CC1)C(=O)c2cc(c(cc2O)O)c3nnc4n3cc(cc4)Br

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