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Summary Geometry Related PDB entries

ZMA

Summary

Name:	4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol
Formula:	C16 H15 N7 O2
Formal charge:	0
Formula weight:	337.336 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol
OpenEye OEToolkits	1.5.0	4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-e][1,3,5]triazin-5-yl]amino]ethyl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n1n3c(nc(nc3nc1c2occc2)NCCc4ccc(O)cc4)N
SMILES_CANONICAL	CACTVS	3.341	Nc1nc(NCCc2ccc(O)cc2)nc3nc(nn13)c4occc4
SMILES	CACTVS	3.341	Nc1nc(NCCc2ccc(O)cc2)nc3nc(nn13)c4occc4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(oc1)c2nc3nc(nc(n3n2)N)NCCc4ccc(cc4)O
SMILES	OpenEye OEToolkits	1.5.0	c1cc(oc1)c2nc3nc(nc(n3n2)N)NCCc4ccc(cc4)O
InChI	InChI	1.03	InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)
InChIKey	InChI	1.03	PWTBZOIUWZOPFT-UHFFFAOYSA-N

222415

PDB entries from 2024-07-10

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