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Summary Geometry Related PDB entries

20F

Summary

Name:	5-(4-fluorophenyl)-3-hydroxy-6-[4-(1H-tetrazol-5-yl)phenyl]pyridin-2(1H)-one
Formula:	C18 H12 F N5 O2
Formal charge:	0
Formula weight:	349.319 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-(4-fluorophenyl)-3-hydroxy-6-[4-(1H-tetrazol-5-yl)phenyl]pyridin-2(1H)-one
OpenEye OEToolkits	1.7.6	5-(4-fluorophenyl)-3-oxidanyl-6-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-pyridin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc(cc1)C=4C=C(O)C(=O)NC=4c3ccc(c2nnnn2)cc3
InChI	InChI	1.03	InChI=1S/C18H12FN5O2/c19-13-7-5-10(6-8-13)14-9-15(25)18(26)20-16(14)11-1-3-12(4-2-11)17-21-23-24-22-17/h1-9,25H,(H,20,26)(H,21,22,23,24)
InChIKey	InChI	1.03	HSMMRXNTCXSWQT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC1=CC(=C(NC1=O)c2ccc(cc2)c3[nH]nnn3)c4ccc(F)cc4
SMILES	CACTVS	3.385	OC1=CC(=C(NC1=O)c2ccc(cc2)c3[nH]nnn3)c4ccc(F)cc4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(ccc1c2[nH]nnn2)C3=C(C=C(C(=O)N3)O)c4ccc(cc4)F
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1c2[nH]nnn2)C3=C(C=C(C(=O)N3)O)c4ccc(cc4)F

222415

數據於2024-07-10公開中

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