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Summary Geometry Related PDB entries

C3V

Summary

Name:	5-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-3-methyl-1,3-benzothiazol-2(3H)-one
Formula:	C22 H20 F2 N4 O S
Formal charge:	0
Formula weight:	426.482 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-3-methyl-1,3-benzothiazol-2(3H)-one
OpenEye OEToolkits	2.0.6	5-[7-[bis(fluoranyl)methyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2~{H}-quinolin-1-yl]-3-methyl-1,3-benzothiazol-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(cn(C)nc1)c2cc3CCCN(c3cc2C(F)F)c4cc5c(cc4)SC(N5C)=O
InChI	InChI	1.03	InChI=1S/C22H20F2N4OS/c1-26-12-14(11-25-26)16-8-13-4-3-7-28(18(13)10-17(16)21(23)24)15-5-6-20-19(9-15)27(2)22(29)30-20/h5-6,8-12,21H,3-4,7H2,1-2H3
InChIKey	InChI	1.03	WJHMCLBLUFFBIF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(cn1)c2cc3CCCN(c4ccc5SC(=O)N(C)c5c4)c3cc2C(F)F
SMILES	CACTVS	3.385	Cn1cc(cn1)c2cc3CCCN(c4ccc5SC(=O)N(C)c5c4)c3cc2C(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cn1cc(cn1)c2cc3c(cc2C(F)F)N(CCC3)c4ccc5c(c4)N(C(=O)S5)C
SMILES	OpenEye OEToolkits	2.0.6	Cn1cc(cn1)c2cc3c(cc2C(F)F)N(CCC3)c4ccc5c(c4)N(C(=O)S5)C

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