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Summary Geometry Related PDB entries

681

Summary

Name:	2-(5-AMINO-6-OXO-2-PHENYL-6H-PYRIMIDIN-1-YL)-N-[2-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)-1-(METHYLETHYL)-2-HYDROXYETHYL]ACETAMIDE
Synonyms:	ONO-6818
Formula:	C23 H30 N6 O4
Formal charge:	0
Formula weight:	454.522 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2-(5-amino-6-oxo-2-phenylpyrimidin-1(6H)-yl)-N-{(1S)-1-[(S)-(5-tert-butyl-1,3,4-oxadiazol-2-yl)(hydroxy)methyl]-2-methylpropyl}acetamide
OpenEye OEToolkits	1.5.0	2-(5-amino-6-oxo-2-phenyl-pyrimidin-1-yl)-N-[(1S,2S)-1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-hydroxy-3-methyl-butan-2-yl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C2C(N)=CN=C(c1ccccc1)N2CC(=O)NC(C(O)c3nnc(o3)C(C)(C)C)C(C)C
SMILES_CANONICAL	CACTVS	3.341	CC(C)[C@H](NC(=O)CN1C(=O)C(=CN=C1c2ccccc2)N)[C@H](O)c3oc(nn3)C(C)(C)C
SMILES	CACTVS	3.341	CC(C)[CH](NC(=O)CN1C(=O)C(=CN=C1c2ccccc2)N)[CH](O)c3oc(nn3)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(C)[C@@H]([C@@H](c1nnc(o1)C(C)(C)C)O)NC(=O)CN2C(=NC=C(C2=O)N)c3ccccc3
SMILES	OpenEye OEToolkits	1.5.0	CC(C)C(C(c1nnc(o1)C(C)(C)C)O)NC(=O)CN2C(=NC=C(C2=O)N)c3ccccc3
InChI	InChI	1.03	InChI=1S/C23H30N6O4/c1-13(2)17(18(31)20-27-28-22(33-20)23(3,4)5)26-16(30)12-29-19(14-9-7-6-8-10-14)25-11-15(24)21(29)32/h6-11,13,17-18,31H,12,24H2,1-5H3,(H,26,30)/t17-,18-/m0/s1
InChIKey	InChI	1.03	HMPQTEPEMQZWQH-ROUUACIJSA-N

218853

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