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Summary Geometry Related PDB entries

5OI

Summary

Name:	(1S)-1-[4-ethyl-6-(1,3-oxazol-5-yl)quinazolin-2-yl]-3-methylbutan-1-amine
Formula:	C18 H22 N4 O
Formal charge:	0
Formula weight:	310.393 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1S)-1-[4-ethyl-6-(1,3-oxazol-5-yl)quinazolin-2-yl]-3-methylbutan-1-amine
OpenEye OEToolkits	2.0.7	(1~{S})-1-[4-ethyl-6-(1,3-oxazol-5-yl)quinazolin-2-yl]-3-methyl-butan-1-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)CC(N)c1nc(CC)c2cc(ccc2n1)c1cnco1
InChI	InChI	1.03	InChI=1S/C18H22N4O/c1-4-15-13-8-12(17-9-20-10-23-17)5-6-16(13)22-18(21-15)14(19)7-11(2)3/h5-6,8-11,14H,4,7,19H2,1-3H3/t14-/m0/s1
InChIKey	InChI	1.03	JYMYPMVQKKTROD-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1nc(nc2ccc(cc12)c3ocnc3)[C@@H](N)CC(C)C
SMILES	CACTVS	3.385	CCc1nc(nc2ccc(cc12)c3ocnc3)[CH](N)CC(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCc1c2cc(ccc2nc(n1)[C@H](CC(C)C)N)c3cnco3
SMILES	OpenEye OEToolkits	2.0.7	CCc1c2cc(ccc2nc(n1)C(CC(C)C)N)c3cnco3

222036

PDB entries from 2024-07-03

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