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Summary Geometry Related PDB entries

KK8

Summary

Name:	N-[3-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)phenyl][3,4'-bipyridine]-2'-carboxamide
Formula:	C22 H18 N6 O
Formal charge:	0
Formula weight:	382.418 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[3-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)phenyl][3,4'-bipyridine]-2'-carboxamide
OpenEye OEToolkits	2.0.6	~{N}-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-pyridin-3-yl-pyridine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(c3cc(c1nncn1C2CC2)ccc3)C(c4nccc(c4)c5cnccc5)=O
InChI	InChI	1.03	InChI=1S/C22H18N6O/c29-22(20-12-15(8-10-24-20)17-4-2-9-23-13-17)26-18-5-1-3-16(11-18)21-27-25-14-28(21)19-6-7-19/h1-5,8-14,19H,6-7H2,(H,26,29)
InChIKey	InChI	1.03	SZZKJPNBENKCOL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(Nc1cccc(c1)c2nncn2C3CC3)c4cc(ccn4)c5cccnc5
SMILES	CACTVS	3.385	O=C(Nc1cccc(c1)c2nncn2C3CC3)c4cc(ccn4)c5cccnc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(cc(c1)NC(=O)c2cc(ccn2)c3cccnc3)c4nncn4C5CC5
SMILES	OpenEye OEToolkits	2.0.6	c1cc(cc(c1)NC(=O)c2cc(ccn2)c3cccnc3)c4nncn4C5CC5

222624

數據於2024-07-17公開中

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