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Summary Geometry Related PDB entries

K9J

Summary

Name:	1-{4-[2-{[(2R)-1-(dimethylamino)propan-2-yl]oxy}-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one
Formula:	C29 H38 N6 O3
Formal charge:	0
Formula weight:	518.65 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-{4-[2-{[(2R)-1-(dimethylamino)propan-2-yl]oxy}-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one
OpenEye OEToolkits	2.0.6	1-[4-[2-[(2~{R})-1-(dimethylamino)propan-2-yl]oxy-7-(3-oxidanylnaphthalen-1-yl)-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c5c(N3Cc1c(c(nc(OC(CN(C)C)C)n1)N2CCN(CC2)C(=O)CC)CC3)c4ccccc4cc5O
InChI	InChI	1.03	InChI=1S/C29H38N6O3/c1-5-27(37)33-12-14-34(15-13-33)28-24-10-11-35(26-17-22(36)16-21-8-6-7-9-23(21)26)19-25(24)30-29(31-28)38-20(2)18-32(3)4/h6-9,16-17,20,36H,5,10-15,18-19H2,1-4H3/t20-/m1/s1
InChIKey	InChI	1.03	XWVXFKORKNADOR-HXUWFJFHSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N1CCN(CC1)c2nc(O[C@H](C)CN(C)C)nc3CN(CCc23)c4cc(O)cc5ccccc45
SMILES	CACTVS	3.385	CCC(=O)N1CCN(CC1)c2nc(O[CH](C)CN(C)C)nc3CN(CCc23)c4cc(O)cc5ccccc45
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCC(=O)N1CCN(CC1)c2c3c(nc(n2)O[C@H](C)CN(C)C)CN(CC3)c4cc(cc5c4cccc5)O
SMILES	OpenEye OEToolkits	2.0.6	CCC(=O)N1CCN(CC1)c2c3c(nc(n2)OC(C)CN(C)C)CN(CC3)c4cc(cc5c4cccc5)O

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