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Summary Geometry Related PDB entries

1VG

Summary

Name:	2-[4-(1H-tetrazol-5-yl)phenyl]-4H-chromen-4-one
Formula:	C16 H10 N4 O2
Formal charge:	0
Formula weight:	290.276 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[4-(1H-tetrazol-5-yl)phenyl]-4H-chromen-4-one
OpenEye OEToolkits	1.7.6	2-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]chromen-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1c4c(OC(=C1)c3ccc(c2nnnn2)cc3)cccc4
InChI	InChI	1.03	InChI=1S/C16H10N4O2/c21-13-9-15(22-14-4-2-1-3-12(13)14)10-5-7-11(8-6-10)16-17-19-20-18-16/h1-9H,(H,17,18,19,20)
InChIKey	InChI	1.03	CDSSKRNFCDQPBZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	O=C1C=C(Oc2ccccc12)c3ccc(cc3)c4[nH]nnn4
SMILES	CACTVS	3.370	O=C1C=C(Oc2ccccc12)c3ccc(cc3)c4[nH]nnn4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)c4[nH]nnn4
SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)c4[nH]nnn4

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