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Summary Geometry Related PDB entries

19P

Summary

Name:	1-{1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl}-3-methyl-8-(6-methylpyridin-3-yl)-1,3-dihydro-2H-imidazo[4,5-c][1,5]naphthyridin-2-one
Formula:	C24 H26 N6 O3
Formal charge:	0
Formula weight:	446.502 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-{1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl}-3-methyl-8-(6-methylpyridin-3-yl)-1,3-dihydro-2H-imidazo[4,5-c][1,5]naphthyridin-2-one
OpenEye OEToolkits	1.7.6	3-methyl-8-(6-methylpyridin-3-yl)-1-[1-[(2S)-2-oxidanylpropanoyl]piperidin-4-yl]imidazo[4,5-c][1,5]naphthyridin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N5CCC(N3C(=O)N(c2cnc1ccc(nc1c23)c4ccc(nc4)C)C)CC5)C(O)C
InChI	InChI	1.03	InChI=1S/C24H26N6O3/c1-14-4-5-16(12-25-14)18-6-7-19-21(27-18)22-20(13-26-19)28(3)24(33)30(22)17-8-10-29(11-9-17)23(32)15(2)31/h4-7,12-13,15,17,31H,8-11H2,1-3H3/t15-/m0/s1
InChIKey	InChI	1.03	GACQNUHFDBEIQH-HNNXBMFYSA-N
SMILES_CANONICAL	CACTVS	3.370	C[C@H](O)C(=O)N1CC[C@@H](CC1)N2C(=O)N(C)c3cnc4ccc(nc4c23)c5ccc(C)nc5
SMILES	CACTVS	3.370	C[CH](O)C(=O)N1CC[CH](CC1)N2C(=O)N(C)c3cnc4ccc(nc4c23)c5ccc(C)nc5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1ccc(cn1)c2ccc3c(n2)c4c(cn3)N(C(=O)N4C5CCN(CC5)C(=O)[C@H](C)O)C
SMILES	OpenEye OEToolkits	1.7.6	Cc1ccc(cn1)c2ccc3c(n2)c4c(cn3)N(C(=O)N4C5CCN(CC5)C(=O)C(C)O)C

222415

數據於2024-07-10公開中

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