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Summary Geometry Related PDB entries

7HR

Summary

Name:	~{N}-[6-[1-[3-(dimethylamino)propylsulfonyl]piperidin-4-yl]-2-ethyl-imidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-~{N}-methyl-1,3-thiazol-2-amine
Formula:	C29 H37 F N6 O2 S2
Formal charge:	0
Formula weight:	584.771 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	~{N}-[6-[1-[3-(dimethylamino)propylsulfonyl]piperidin-4-yl]-2-ethyl-imidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-~{N}-methyl-1,3-thiazol-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C29H37FN6O2S2/c1-5-25-28(34(4)29-32-26(20-39-29)22-7-10-24(30)11-8-22)36-19-23(9-12-27(36)31-25)21-13-16-35(17-14-21)40(37,38)18-6-15-33(2)3/h7-12,19-21H,5-6,13-18H2,1-4H3
InChIKey	InChI	1.03	UBTDMKAOXXTVRQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1nc2ccc(cn2c1N(C)c3scc(n3)c4ccc(F)cc4)C5CCN(CC5)[S](=O)(=O)CCCN(C)C
SMILES	CACTVS	3.385	CCc1nc2ccc(cn2c1N(C)c3scc(n3)c4ccc(F)cc4)C5CCN(CC5)[S](=O)(=O)CCCN(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCc1c(n2cc(ccc2n1)C3CCN(CC3)S(=O)(=O)CCCN(C)C)N(C)c4nc(cs4)c5ccc(cc5)F
SMILES	OpenEye OEToolkits	2.0.6	CCc1c(n2cc(ccc2n1)C3CCN(CC3)S(=O)(=O)CCCN(C)C)N(C)c4nc(cs4)c5ccc(cc5)F

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