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Summary Geometry Related PDB entries

V5J

Summary

Name:	3-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-(7-methyl-8-oxo-7,8-dihydropyrido[2,3-d]pyridazin-3-yl)phenyl]benzamide
Formula:	C26 H22 F N5 O2
Formal charge:	0
Formula weight:	455.484 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-(7-methyl-8-oxo-7,8-dihydropyrido[2,3-d]pyridazin-3-yl)phenyl]benzamide
OpenEye OEToolkits	2.0.7	3-(2-cyanopropan-2-yl)-~{N}-[2-fluoranyl-4-methyl-5-(7-methyl-8-oxidanylidene-pyrido[2,3-d]pyridazin-3-yl)phenyl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2(F)c(NC(c1cccc(c1)C(C)(C)C#N)=O)cc(c(C)c2)c3cnc4c(c3)C=NN(C4=O)C
InChI	InChI	1.03	InChI=1S/C26H22FN5O2/c1-15-8-21(27)22(31-24(33)16-6-5-7-19(10-16)26(2,3)14-28)11-20(15)17-9-18-13-30-32(4)25(34)23(18)29-12-17/h5-13H,1-4H3,(H,31,33)
InChIKey	InChI	1.03	SXCTZLXYGLXXRY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1N=Cc2cc(cnc2C1=O)c3cc(NC(=O)c4cccc(c4)C(C)(C)C#N)c(F)cc3C
SMILES	CACTVS	3.385	CN1N=Cc2cc(cnc2C1=O)c3cc(NC(=O)c4cccc(c4)C(C)(C)C#N)c(F)cc3C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(c(cc1c2cc3c(nc2)C(=O)N(N=C3)C)NC(=O)c4cccc(c4)C(C)(C)C#N)F
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(c(cc1c2cc3c(nc2)C(=O)N(N=C3)C)NC(=O)c4cccc(c4)C(C)(C)C#N)F

223532

数据于2024-08-07公开中

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