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Summary Geometry Related PDB entries

A1ICV

Summary

Name:	3-[[4-oxidanyl-1-[(3~{S},4~{S})-3-phenyl-1-(phenylmethyl)piperidin-4-yl]carbonyl-piperidin-4-yl]methyl]quinazolin-4-one
Formula:	C33 H36 N4 O3
Formal charge:	0
Formula weight:	536.664 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C33H36N4O3/c38-31(27-15-18-35(21-25-9-3-1-4-10-25)22-29(27)26-11-5-2-6-12-26)36-19-16-33(40,17-20-36)23-37-24-34-30-14-8-7-13-28(30)32(37)39/h1-14,24,27,29,40H,15-23H2/t27-,29+/m0/s1
InChIKey	InChI	1.06	IVQSXYDLXVYPHO-LMSSTIIKSA-N
SMILES_CANONICAL	CACTVS	3.385	OC1(CCN(CC1)C(=O)[C@H]2CCN(C[C@@H]2c3ccccc3)Cc4ccccc4)CN5C=Nc6ccccc6C5=O
SMILES	CACTVS	3.385	OC1(CCN(CC1)C(=O)[CH]2CCN(C[CH]2c3ccccc3)Cc4ccccc4)CN5C=Nc6ccccc6C5=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CN2CC[C@@H]([C@H](C2)c3ccccc3)C(=O)N4CCC(CC4)(CN5C=Nc6ccccc6C5=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CN2CCC(C(C2)c3ccccc3)C(=O)N4CCC(CC4)(CN5C=Nc6ccccc6C5=O)O

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