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Summary Geometry Related PDB entries

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Summary

Name:	6-{(1S)-1-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl}-3-(2-methoxyethoxy)quinoline
Formula:	C24 H22 F N5 O3
Formal charge:	0
Formula weight:	447.462 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-{(1S)-1-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl}-3-(2-methoxyethoxy)quinoline
OpenEye OEToolkits	1.9.2	5-[8-fluoranyl-3-[(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-methyl-1,2-oxazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc4cc(cn1c4nnc1C(c3cc2cc(OCCOC)cnc2cc3)C)c5onc(c5)C
InChI	InChI	1.03	InChI=1S/C24H22FN5O3/c1-14-8-22(33-29-14)18-11-20(25)24-28-27-23(30(24)13-18)15(2)16-4-5-21-17(9-16)10-19(12-26-21)32-7-6-31-3/h4-5,8-13,15H,6-7H2,1-3H3/t15-/m0/s1
InChIKey	InChI	1.03	SCRRRLBPWUHHER-HNNXBMFYSA-N
SMILES_CANONICAL	CACTVS	3.385	COCCOc1cnc2ccc(cc2c1)[C@H](C)c3nnc4n3cc(cc4F)c5onc(C)c5
SMILES	CACTVS	3.385	COCCOc1cnc2ccc(cc2c1)[CH](C)c3nnc4n3cc(cc4F)c5onc(C)c5
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1cc(on1)c2cc(c3nnc(n3c2)[C@@H](C)c4ccc5c(c4)cc(cn5)OCCOC)F
SMILES	OpenEye OEToolkits	1.9.2	Cc1cc(on1)c2cc(c3nnc(n3c2)C(C)c4ccc5c(c4)cc(cn5)OCCOC)F

221716

PDB entries from 2024-06-26

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