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Summary Geometry Related PDB entries

RL1

Summary

Name:	[5-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2,4-dihydroxyphenyl](3,4-dihydroisoquinolin-2(1H)-yl)methanone
Formula:	C22 H17 Br N4 O3
Formal charge:	0
Formula weight:	465.299 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](3,4-dihydroisoquinolin-2(1H)-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]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc1ccc2nnc(n2c1)c3cc(c(O)cc3O)C(=O)N5Cc4c(cccc4)CC5
InChI	InChI	1.03	InChI=1S/C22H17BrN4O3/c23-15-5-6-20-24-25-21(27(20)12-15)16-9-17(19(29)10-18(16)28)22(30)26-8-7-13-3-1-2-4-14(13)11-26/h1-6,9-10,12,28-29H,7-8,11H2
InChIKey	InChI	1.03	PQZGUYBCXAZFGQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1cc(O)c(cc1C(=O)N2CCc3ccccc3C2)c4nnc5ccc(Br)cn45
SMILES	CACTVS	3.385	Oc1cc(O)c(cc1C(=O)N2CCc3ccccc3C2)c4nnc5ccc(Br)cn45
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)CCN(C2)C(=O)c3cc(c(cc3O)O)c4nnc5n4cc(cc5)Br
SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)CCN(C2)C(=O)c3cc(c(cc3O)O)c4nnc5n4cc(cc5)Br

221716

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