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Summary Geometry Related PDB entries

C6U

Summary

Name:	N-[3-[(4S)-2-azanyl-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-chloranyl-pyridine-2-carboxamide
Formula:	C17 H16 Cl F N4 O S
Formal charge:	0
Formula weight:	378.852 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	~{N}-[3-[(4~{S})-2-azanyl-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-chloranyl-pyridine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C17H16ClFN4OS/c1-17(6-7-25-16(20)23-17)12-8-11(3-4-13(12)19)22-15(24)14-5-2-10(18)9-21-14/h2-5,8-9H,6-7H2,1H3,(H2,20,23)(H,22,24)/t17-/m0/s1
InChIKey	InChI	1.03	VVZZZUNCWSTIOI-KRWDZBQOSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@]1(CCSC(=N1)N)c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F
SMILES	CACTVS	3.385	C[C]1(CCSC(=N1)N)c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C[C@]1(CCSC(=N1)N)c2cc(ccc2F)NC(=O)c3ccc(cn3)Cl
SMILES	OpenEye OEToolkits	2.0.6	CC1(CCSC(=N1)N)c2cc(ccc2F)NC(=O)c3ccc(cn3)Cl

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