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Summary Geometry Related PDB entries

E0M

Summary

Name:	2-amino-7-(propan-2-yl)-3-(1H-tetrazol-5-yl)-5H-[1]benzopyrano[2,3-b]pyridin-5-one
Formula:	C16 H14 N6 O2
Formal charge:	0
Formula weight:	322.321 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-amino-7-(propan-2-yl)-3-(1H-tetrazol-5-yl)-5H-[1]benzopyrano[2,3-b]pyridin-5-one
OpenEye OEToolkits	2.0.6	2-azanyl-7-propan-2-yl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)chromeno[2,3-b]pyridin-5-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)c4ccc1c(C(c2c(O1)nc(c(c2)c3nnnn3)N)=O)c4
InChI	InChI	1.03	InChI=1S/C16H14N6O2/c1-7(2)8-3-4-12-9(5-8)13(23)10-6-11(15-19-21-22-20-15)14(17)18-16(10)24-12/h3-7H,1-2H3,(H2,17,18)(H,19,20,21,22)
InChIKey	InChI	1.03	YHCFWEQYIPEHCK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)c1ccc2Oc3nc(N)c(cc3C(=O)c2c1)c4[nH]nnn4
SMILES	CACTVS	3.385	CC(C)c1ccc2Oc3nc(N)c(cc3C(=O)c2c1)c4[nH]nnn4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(C)c1ccc2c(c1)C(=O)c3cc(c(nc3O2)N)c4[nH]nnn4
SMILES	OpenEye OEToolkits	2.0.6	CC(C)c1ccc2c(c1)C(=O)c3cc(c(nc3O2)N)c4[nH]nnn4

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