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Summary Geometry Related PDB entries

0SD

Summary

Name:	2-(1-{[2-(2H-indazol-4-yl)-4-(morpholin-4-yl)pyrido[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-ol
Formula:	C27 H33 N7 O2
Formal charge:	0
Formula weight:	487.597 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(1-{[2-(2H-indazol-4-yl)-4-(morpholin-4-yl)pyrido[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-ol
OpenEye OEToolkits	1.7.6	2-[1-[[2-(2H-indazol-4-yl)-4-morpholin-4-yl-pyrido[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]propan-2-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n3c(nc1c(nc(cc1)CN2CCC(C(O)(C)C)CC2)c3N4CCOCC4)c6cccc5nncc56
InChI	InChI	1.03	InChI=1S/C27H33N7O2/c1-27(2,35)18-8-10-33(11-9-18)17-19-6-7-23-24(29-19)26(34-12-14-36-15-13-34)31-25(30-23)20-4-3-5-22-21(20)16-28-32-22/h3-7,16,18,35H,8-15,17H2,1-2H3,(H,28,32)
InChIKey	InChI	1.03	YEOXTSXBPMKEQR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CC(C)(O)C1CCN(CC1)Cc2ccc3nc(nc(N4CCOCC4)c3n2)c5cccc6n[nH]cc56
SMILES	CACTVS	3.370	CC(C)(O)C1CCN(CC1)Cc2ccc3nc(nc(N4CCOCC4)c3n2)c5cccc6n[nH]cc56
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(C)(C1CCN(CC1)Cc2ccc3c(n2)c(nc(n3)c4cccc5c4c[nH]n5)N6CCOCC6)O
SMILES	OpenEye OEToolkits	1.7.6	CC(C)(C1CCN(CC1)Cc2ccc3c(n2)c(nc(n3)c4cccc5c4c[nH]n5)N6CCOCC6)O

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数据于2024-07-10公开中

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