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Summary Geometry Related PDB entries

A1ENI

Summary

Name:	7-[[4-[3-(aminomethyl)phenyl]-1,2,3-triazol-1-yl]methyl]-2-oxidanyl-3~{H}-1,4,2-benzodioxaborinine-8-carboxylic acid
Formula:	C18 H17 B N4 O5
Formal charge:	0
Formula weight:	380.162 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	7-[[4-[3-(aminomethyl)phenyl]-1,2,3-triazol-1-yl]methyl]-2-oxidanyl-3~{H}-1,4,2-benzodioxaborinine-8-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H17BN4O5/c20-7-11-2-1-3-12(6-11)14-9-23(22-21-14)8-13-4-5-15-17(16(13)18(24)25)28-19(26)10-27-15/h1-6,9,26H,7-8,10,20H2,(H,24,25)
InChIKey	InChI	1.06	RZMXCKZSOHOQTR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NCc1cccc(c1)c2cn(Cc3ccc4OCB(O)Oc4c3C(O)=O)nn2
SMILES	CACTVS	3.385	NCc1cccc(c1)c2cn(Cc3ccc4OCB(O)Oc4c3C(O)=O)nn2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	B1(COc2ccc(c(c2O1)C(=O)O)Cn3cc(nn3)c4cccc(c4)CN)O
SMILES	OpenEye OEToolkits	2.0.7	B1(COc2ccc(c(c2O1)C(=O)O)Cn3cc(nn3)c4cccc(c4)CN)O

254917

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