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Summary Geometry Related PDB entries

DY4

Summary

Name:	N-(3-{5-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}-2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
Formula:	C24 H22 F2 N6 O2 S
Formal charge:	0
Formula weight:	496.532 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(3-{5-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}-2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
OpenEye OEToolkits	2.0.6	~{N}-[3-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxidanylidene-1~{H}-pyridazin-3-yl]-2,6-bis(fluoranyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C=4C(c3c(c(NC(c2cc1c(CCCC1)s2)=O)c(F)cc3)F)=NNC(C=4Nc5nn(C)c(c5)C)=O
InChI	InChI	1.03	InChI=1S/C24H22F2N6O2S/c1-12-9-20(31-32(12)2)27-17-11-16(29-30-23(17)33)14-7-8-15(25)22(21(14)26)28-24(34)19-10-13-5-3-4-6-18(13)35-19/h7-11H,3-6H2,1-2H3,(H,28,34)(H,30,33)(H,27,29,31)
InChIKey	InChI	1.03	ABEMEXKJBCGDPX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1nc(NC2=CC(=NNC2=O)c3ccc(F)c(NC(=O)c4sc5CCCCc5c4)c3F)cc1C
SMILES	CACTVS	3.385	Cn1nc(NC2=CC(=NNC2=O)c3ccc(F)c(NC(=O)c4sc5CCCCc5c4)c3F)cc1C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cc(nn1C)NC2=CC(=NNC2=O)c3ccc(c(c3F)NC(=O)c4cc5c(s4)CCCC5)F
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(nn1C)NC2=CC(=NNC2=O)c3ccc(c(c3F)NC(=O)c4cc5c(s4)CCCC5)F

222415

数据于2024-07-10公开中

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