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Summary Geometry Related PDB entries

0JL

Summary

Name:	3-{(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl}-5-(3-methyl-1,2-thiazol-5-yl)-3,5-dihydro-4H-[1,2,3]triazolo[4,5-c]pyridin-4-one
Formula:	C23 H22 N6 O3 S
Formal charge:	0
Formula weight:	462.524 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-{(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl}-5-(3-methyl-1,2-thiazol-5-yl)-3,5-dihydro-4H-[1,2,3]triazolo[4,5-c]pyridin-4-one
OpenEye OEToolkits	1.7.6	3-[(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl]-5-(3-methyl-1,2-thiazol-5-yl)-[1,2,3]triazolo[4,5-c]pyridin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C4c1c(nnn1C(c3cc2cc(OCCOC)cnc2cc3)C)C=CN4c5snc(c5)C
InChI	InChI	1.03	InChI=1S/C23H22N6O3S/c1-14-10-21(33-26-14)28-7-6-20-22(23(28)30)29(27-25-20)15(2)16-4-5-19-17(11-16)12-18(13-24-19)32-9-8-31-3/h4-7,10-13,15H,8-9H2,1-3H3/t15-/m0/s1
InChIKey	InChI	1.03	ACDVIHRBYWUYPZ-HNNXBMFYSA-N
SMILES_CANONICAL	CACTVS	3.370	COCCOc1cnc2ccc(cc2c1)[C@H](C)n3nnc4C=CN(C(=O)c34)c5snc(C)c5
SMILES	CACTVS	3.370	COCCOc1cnc2ccc(cc2c1)[CH](C)n3nnc4C=CN(C(=O)c34)c5snc(C)c5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1cc(sn1)N2C=Cc3c(n(nn3)[C@@H](C)c4ccc5c(c4)cc(cn5)OCCOC)C2=O
SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(sn1)N2C=Cc3c(n(nn3)C(C)c4ccc5c(c4)cc(cn5)OCCOC)C2=O

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