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Summary Geometry Related PDB entries

AE0

Summary

Name:	ethyl [2-butyl-6-oxo-1-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-yl]methyl}-4-(propan-2-yl)-1,6-dihydropyrimidin-5-yl]acetate
Formula:	C30 H34 N4 O5
Formal charge:	0
Formula weight:	530.615 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	ethyl [2-butyl-6-oxo-1-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-yl]methyl}-4-(propan-2-yl)-1,6-dihydropyrimidin-5-yl]acetate
OpenEye OEToolkits	2.0.6	ethyl 2-[2-butyl-6-oxidanylidene-1-[[4-[2-(5-oxidanylidene-4~{H}-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-4-propan-2-yl-pyrimidin-5-yl]ethanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(CC=1C(N(C(CCCC)=NC=1C(C)C)Cc2ccc(cc2)c3ccccc3C4=NOC(N4)=O)=O)(=O)OCC
InChI	InChI	1.03	InChI=1S/C30H34N4O5/c1-5-7-12-25-31-27(19(3)4)24(17-26(35)38-6-2)29(36)34(25)18-20-13-15-21(16-14-20)22-10-8-9-11-23(22)28-32-30(37)39-33-28/h8-11,13-16,19H,5-7,12,17-18H2,1-4H3,(H,32,33,37)
InChIKey	InChI	1.03	AGTBDYUKVYUOHD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCC1=NC(=C(CC(=O)OCC)C(=O)N1Cc2ccc(cc2)c3ccccc3C4=NOC(=O)N4)C(C)C
SMILES	CACTVS	3.385	CCCCC1=NC(=C(CC(=O)OCC)C(=O)N1Cc2ccc(cc2)c3ccccc3C4=NOC(=O)N4)C(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCCCC1=NC(=C(C(=O)N1Cc2ccc(cc2)c3ccccc3C4=NOC(=O)N4)CC(=O)OCC)C(C)C
SMILES	OpenEye OEToolkits	2.0.6	CCCCC1=NC(=C(C(=O)N1Cc2ccc(cc2)c3ccccc3C4=NOC(=O)N4)CC(=O)OCC)C(C)C

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