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Summary Geometry Related PDB entries

4KG

Summary

Name:	2-amino-7-phenyl-3-{[(2R,5S)-5-phenyltetrahydrofuran-2-yl]methyl}quinazolin-4(3H)-one
Formula:	C25 H23 N3 O2
Formal charge:	0
Formula weight:	397.469 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-amino-7-phenyl-3-{[(2R,5S)-5-phenyltetrahydrofuran-2-yl]methyl}quinazolin-4(3H)-one
OpenEye OEToolkits	1.9.2	2-azanyl-7-phenyl-3-[[(2R,5S)-5-phenyloxolan-2-yl]methyl]quinazolin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(cccc1)C2OC(CC2)CN3C(N)=Nc4cc(ccc4C3=O)c5ccccc5
InChI	InChI	1.03	InChI=1S/C25H23N3O2/c26-25-27-22-15-19(17-7-3-1-4-8-17)11-13-21(22)24(29)28(25)16-20-12-14-23(30-20)18-9-5-2-6-10-18/h1-11,13,15,20,23H,12,14,16H2,(H2,26,27)/t20-,23+/m1/s1
InChIKey	InChI	1.03	ZFQQCJCOZGMLDR-OFNKIYASSA-N
SMILES_CANONICAL	CACTVS	3.385	NC1=Nc2cc(ccc2C(=O)N1C[C@H]3CC[C@H](O3)c4ccccc4)c5ccccc5
SMILES	CACTVS	3.385	NC1=Nc2cc(ccc2C(=O)N1C[CH]3CC[CH](O3)c4ccccc4)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1ccc(cc1)c2ccc3c(c2)N=C(N(C3=O)C[C@H]4CC[C@H](O4)c5ccccc5)N
SMILES	OpenEye OEToolkits	1.9.2	c1ccc(cc1)c2ccc3c(c2)N=C(N(C3=O)CC4CCC(O4)c5ccccc5)N

223532

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