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Summary Geometry Related PDB entries

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Summary

Name:	N-{3-[(3R)-5-amino-3-methyl-3,6-dihydro-2H-1,4-oxazin-3-yl]phenyl}-5-chloropyridine-2-carboxamide
Formula:	C17 H17 Cl N4 O2
Formal charge:	0
Formula weight:	344.795 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{3-[(3R)-5-amino-3-methyl-3,6-dihydro-2H-1,4-oxazin-3-yl]phenyl}-5-chloropyridine-2-carboxamide
OpenEye OEToolkits	1.9.2	N-[3-[(3R)-5-azanyl-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-5-chloranyl-pyridine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C3C(C)(c1cccc(c1)NC(=O)c2ncc(cc2)Cl)N=C(CO3)N
InChI	InChI	1.03	InChI=1S/C17H17ClN4O2/c1-17(10-24-9-15(19)22-17)11-3-2-4-13(7-11)21-16(23)14-6-5-12(18)8-20-14/h2-8H,9-10H2,1H3,(H2,19,22)(H,21,23)/t17-/m0/s1
InChIKey	InChI	1.03	ZZUPAAPYPBQGKS-KRWDZBQOSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@]1(COCC(=N1)N)c2cccc(NC(=O)c3ccc(Cl)cn3)c2
SMILES	CACTVS	3.385	C[C]1(COCC(=N1)N)c2cccc(NC(=O)c3ccc(Cl)cn3)c2
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	C[C@]1(COCC(=N1)N)c2cccc(c2)NC(=O)c3ccc(cn3)Cl
SMILES	OpenEye OEToolkits	1.9.2	CC1(COCC(=N1)N)c2cccc(c2)NC(=O)c3ccc(cn3)Cl

224931

數據於2024-09-11公開中

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