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Summary Geometry Related PDB entries

A1BCT

Summary

Name:	1-{(3S)-3-[3-(4-amino-1,3,5-triazin-2-yl)-5-chlorophenyl]morpholin-4-yl}propan-1-one
Formula:	C16 H18 Cl N5 O2
Formal charge:	0
Formula weight:	347.799 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	1-{(3S)-3-[3-(4-amino-1,3,5-triazin-2-yl)-5-chlorophenyl]morpholin-4-yl}propan-1-one
OpenEye OEToolkits	2.0.7	1-[(3~{R})-3-[3-(4-azanyl-1,3,5-triazin-2-yl)-5-chloranyl-phenyl]morpholin-4-yl]propan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(CC)N1CCOCC1c1cc(cc(Cl)c1)c1ncnc(N)n1
InChI	InChI	1.06	InChI=1S/C16H18ClN5O2/c1-2-14(23)22-3-4-24-8-13(22)10-5-11(7-12(17)6-10)15-19-9-20-16(18)21-15/h5-7,9,13H,2-4,8H2,1H3,(H2,18,19,20,21)
InChIKey	InChI	1.06	HFRULTGTUQPJLO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N1CCOC[C@H]1c2cc(Cl)cc(c2)c3ncnc(N)n3
SMILES	CACTVS	3.385	CCC(=O)N1CCOC[CH]1c2cc(Cl)cc(c2)c3ncnc(N)n3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC(=O)N1CCOC[C@H]1c2cc(cc(c2)Cl)c3ncnc(n3)N
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)N1CCOCC1c2cc(cc(c2)Cl)c3ncnc(n3)N

248335

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