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Summary Geometry Related PDB entries

VEK

Summary

Name:	6-bromo-2-(1-methyl-1H-imidazol-5-yl)-7-{4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl}-1H-imidazo[4,5-b]pyridine
Formula:	C19 H21 Br N8 O
Formal charge:	0
Formula weight:	457.327 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-bromo-2-(1-methyl-1H-imidazol-5-yl)-7-{4-[(5-methylisoxazol-3-yl)methyl]piperazin-1-yl}-1H-imidazo[4,5-b]pyridine
OpenEye OEToolkits	1.7.6	3-[[4-[6-bromanyl-2-(3-methylimidazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C19H21BrN8O/c1-12-7-13(25-29-12)10-27-3-5-28(6-4-27)17-14(20)8-22-19-16(17)23-18(24-19)15-9-21-11-26(15)2/h7-9,11H,3-6,10H2,1-2H3,(H,22,23,24)
InChIKey	InChI	1.03	QWRJMSZUKHRINI-UHFFFAOYSA-N
SMILES	ACDLabs	12.01	Brc3cnc2nc(c1cncn1C)nc2c3N5CCN(Cc4noc(c4)C)CC5
SMILES_CANONICAL	CACTVS	3.370	Cn1cncc1c2[nH]c3c(ncc(Br)c3N4CCN(CC4)Cc5cc(C)on5)n2
SMILES	CACTVS	3.370	Cn1cncc1c2[nH]c3c(ncc(Br)c3N4CCN(CC4)Cc5cc(C)on5)n2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1cc(no1)CN2CCN(CC2)c3c(cnc4c3[nH]c(n4)c5cncn5C)Br
SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(no1)CN2CCN(CC2)c3c(cnc4c3[nH]c(n4)c5cncn5C)Br

222415

數據於2024-07-10公開中

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