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Summary Geometry Related PDB entries

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Summary

Name:	(7-{(5M)-5-[3-chloro-6-cyano-5-(cyclopropyloxy)-2-fluorophenyl]-1-methyl-1H-pyrazol-4-yl}-4-oxo-3,4-dihydrophthalazin-1-yl)methanaminium
Formula:	C23 H19 Cl F N6 O2
Formal charge:	1
Formula weight:	465.887 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(7-{(5M)-5-[3-chloro-6-cyano-5-(cyclopropyloxy)-2-fluorophenyl]-1-methyl-1H-pyrazol-4-yl}-4-oxo-3,4-dihydrophthalazin-1-yl)methanaminium
OpenEye OEToolkits	2.0.7	[7-[5-(5-chloranyl-2-cyano-3-cyclopropyloxy-6-fluoranyl-phenyl)-1-methyl-pyrazol-4-yl]-4-oxidanylidene-3~{H}-phthalazin-1-yl]methylazanium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1c(OC2CC2)cc(Cl)c(F)c1c1n(C)ncc1c1ccc2C(=O)NN=C(C[NH3+])c2c1
InChI	InChI	1.03	InChI=1S/C23H18ClFN6O2/c1-31-22(20-15(8-26)19(33-12-3-4-12)7-17(24)21(20)25)16(10-28-31)11-2-5-13-14(6-11)18(9-27)29-30-23(13)32/h2,5-7,10,12H,3-4,9,27H2,1H3,(H,30,32)/p+1
InChIKey	InChI	1.03	BZKIOORWZAXIBA-UHFFFAOYSA-O
SMILES_CANONICAL	CACTVS	3.385	Cn1ncc(c2ccc3C(=O)NN=C(C[NH3+])c3c2)c1c4c(F)c(Cl)cc(OC5CC5)c4C#N
SMILES	CACTVS	3.385	Cn1ncc(c2ccc3C(=O)NN=C(C[NH3+])c3c2)c1c4c(F)c(Cl)cc(OC5CC5)c4C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1c(c(cn1)c2ccc3c(c2)C(=NNC3=O)C[NH3+])c4c(c(cc(c4F)Cl)OC5CC5)C#N
SMILES	OpenEye OEToolkits	2.0.7	Cn1c(c(cn1)c2ccc3c(c2)C(=NNC3=O)C[NH3+])c4c(c(cc(c4F)Cl)OC5CC5)C#N

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數據於2024-07-10公開中

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