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Summary Geometry Related PDB entries

1OB

Summary

Name:	5-(4-cyanobenzyl)-N-(4-fluorophenyl)-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:	C21 H14 F N5 O2
Formal charge:	0
Formula weight:	387.367 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-(4-cyanobenzyl)-N-(4-fluorophenyl)-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxamide
OpenEye OEToolkits	1.7.6	5-[(4-cyanophenyl)methyl]-N-(4-fluorophenyl)-7-oxidanyl-pyrazolo[1,5-a]pyrimidine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc(cc1)NC(=O)c2c3nc(cc(O)n3nc2)Cc4ccc(C#N)cc4
InChI	InChI	1.03	InChI=1S/C21H14FN5O2/c22-15-5-7-16(8-6-15)26-21(29)18-12-24-27-19(28)10-17(25-20(18)27)9-13-1-3-14(11-23)4-2-13/h1-8,10,12,28H,9H2,(H,26,29)
InChIKey	InChI	1.03	GVDYBVYAFKPQRT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	Oc1cc(Cc2ccc(cc2)C#N)nc3n1ncc3C(=O)Nc4ccc(F)cc4
SMILES	CACTVS	3.370	Oc1cc(Cc2ccc(cc2)C#N)nc3n1ncc3C(=O)Nc4ccc(F)cc4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(ccc1Cc2cc(n3c(n2)c(cn3)C(=O)Nc4ccc(cc4)F)O)C#N
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1Cc2cc(n3c(n2)c(cn3)C(=O)Nc4ccc(cc4)F)O)C#N

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