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Summary Geometry Related PDB entries

B2D

Summary

Name:	7-methoxy-N-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-1,5-naphthyridin-4-amine
Formula:	C21 H17 N7 O
Formal charge:	0
Formula weight:	383.406 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	11.02	7-methoxy-N-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-1,5-naphthyridin-4-amine
OpenEye OEToolkits	1.6.1	7-methoxy-N-[(6-phenyl-[1,2,4]triazolo[3,4-f]pyridazin-3-yl)methyl]-1,5-naphthyridin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	n1nc4ccc(nn4c1CNc2c3ncc(OC)cc3ncc2)c5ccccc5
SMILES_CANONICAL	CACTVS	3.352	COc1cnc2c(NCc3nnc4ccc(nn34)c5ccccc5)ccnc2c1
SMILES	CACTVS	3.352	COc1cnc2c(NCc3nnc4ccc(nn34)c5ccccc5)ccnc2c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	COc1cc2c(c(ccn2)NCc3nnc4n3nc(cc4)c5ccccc5)nc1
SMILES	OpenEye OEToolkits	1.7.0	COc1cc2c(c(ccn2)NCc3nnc4n3nc(cc4)c5ccccc5)nc1
InChI	InChI	1.03	InChI=1S/C21H17N7O/c1-29-15-11-18-21(24-12-15)17(9-10-22-18)23-13-20-26-25-19-8-7-16(27-28(19)20)14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H,22,23)
InChIKey	InChI	1.03	GZLYPLRRKZCYLV-UHFFFAOYSA-N

222415

PDB entries from 2024-07-10

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