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Summary Geometry Related PDB entries

4VR

Summary

Name:	2-[(4-bromobenzyl)amino]-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
Formula:	C15 H16 Br N5 O
Formal charge:	0
Formula weight:	362.224 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[(4-bromobenzyl)amino]-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
OpenEye OEToolkits	1.9.2	2-[(4-bromophenyl)methylamino]-5-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCCC3=CC(=O)n2nc(NCc1ccc(cc1)Br)nc2N3
InChI	InChI	1.03	InChI=1S/C15H16BrN5O/c1-2-3-12-8-13(22)21-15(18-12)19-14(20-21)17-9-10-4-6-11(16)7-5-10/h4-8H,2-3,9H2,1H3,(H2,17,18,19,20)
InChIKey	InChI	1.03	XWQCDOISHBZRCV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCC1=CC(=O)n2nc(NCc3ccc(Br)cc3)nc2N1
SMILES	CACTVS	3.385	CCCC1=CC(=O)n2nc(NCc3ccc(Br)cc3)nc2N1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CCCC1=CC(=O)n2c(nc(n2)NCc3ccc(cc3)Br)N1
SMILES	OpenEye OEToolkits	1.9.2	CCCC1=CC(=O)n2c(nc(n2)NCc3ccc(cc3)Br)N1

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PDB entries from 2024-07-17

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