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Summary Geometry Related PDB entries

A1ICS

Summary

Name:	3-[[1-[(2~{S},3~{S})-1-methyl-6-oxidanylidene-2-phenyl-piperidin-3-yl]carbonyl-4-oxidanyl-piperidin-4-yl]methyl]quinazolin-4-one
Formula:	C27 H30 N4 O4
Formal charge:	0
Formula weight:	474.552 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	3-[[1-[(2~{S},3~{S})-1-methyl-6-oxidanylidene-2-phenyl-piperidin-3-yl]carbonyl-4-oxidanyl-piperidin-4-yl]methyl]quinazolin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C27H30N4O4/c1-29-23(32)12-11-21(24(29)19-7-3-2-4-8-19)26(34)30-15-13-27(35,14-16-30)17-31-18-28-22-10-6-5-9-20(22)25(31)33/h2-10,18,21,24,35H,11-17H2,1H3/t21-,24+/m0/s1
InChIKey	InChI	1.06	LFWWCQUMVDUXSY-XUZZJYLKSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1[C@@H]([C@H](CCC1=O)C(=O)N2CCC(O)(CC2)CN3C=Nc4ccccc4C3=O)c5ccccc5
SMILES	CACTVS	3.385	CN1[CH]([CH](CCC1=O)C(=O)N2CCC(O)(CC2)CN3C=Nc4ccccc4C3=O)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1[C@@H]([C@H](CCC1=O)C(=O)N2CCC(CC2)(CN3C=Nc4ccccc4C3=O)O)c5ccccc5
SMILES	OpenEye OEToolkits	2.0.7	CN1C(C(CCC1=O)C(=O)N2CCC(CC2)(CN3C=Nc4ccccc4C3=O)O)c5ccccc5

248942

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