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Summary Geometry Related PDB entries

R4D

Summary

Name:	3-({4-hydroxy-1-[(2R)-2-methyl-3-phenylpropanoyl]piperidin-4-yl}methyl)quinazolin-4(3H)-one
Formula:	C24 H27 N3 O3
Formal charge:	0
Formula weight:	405.489 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-({4-hydroxy-1-[(2R)-2-methyl-3-phenylpropanoyl]piperidin-4-yl}methyl)quinazolin-4(3H)-one
OpenEye OEToolkits	2.0.7	3-[[1-[(2~{R})-2-methyl-3-phenyl-propanoyl]-4-oxidanyl-piperidin-4-yl]methyl]quinazolin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C(=O)N3CCC(O)(CN2C=Nc1c(cccc1)C2=O)CC3)Cc4ccccc4
InChI	InChI	1.03	InChI=1S/C24H27N3O3/c1-18(15-19-7-3-2-4-8-19)22(28)26-13-11-24(30,12-14-26)16-27-17-25-21-10-6-5-9-20(21)23(27)29/h2-10,17-18,30H,11-16H2,1H3/t18-/m1/s1
InChIKey	InChI	1.03	BAMWYPCZJUTPAE-GOSISDBHSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](Cc1ccccc1)C(=O)N2CCC(O)(CC2)CN3C=Nc4ccccc4C3=O
SMILES	CACTVS	3.385	C[CH](Cc1ccccc1)C(=O)N2CCC(O)(CC2)CN3C=Nc4ccccc4C3=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H](Cc1ccccc1)C(=O)N2CCC(CC2)(CN3C=Nc4ccccc4C3=O)O
SMILES	OpenEye OEToolkits	2.0.7	CC(Cc1ccccc1)C(=O)N2CCC(CC2)(CN3C=Nc4ccccc4C3=O)O

247536

PDB entries from 2026-01-14

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