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Summary Geometry Related PDB entries

X7T

Summary

Name:	1-{2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-{[(3R)-oxolan-3-yl]amino}-7,8-dihydropyrido[3,4-b]pyrazin-6(5H)-yl}ethan-1-one
Formula:	C24 H29 F2 N5 O3
Formal charge:	0
Formula weight:	473.516 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-{2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-{[(3R)-oxolan-3-yl]amino}-7,8-dihydropyrido[3,4-b]pyrazin-6(5H)-yl}ethan-1-one
OpenEye OEToolkits	2.0.7	1-[2-[4-[2,4-bis(fluoranyl)phenoxy]piperidin-1-yl]-3-[[(3~{R})-oxolan-3-yl]amino]-7,8-dihydro-5~{H}-pyrido[3,4-b]pyrazin-6-yl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc(OC2CCN(CC2)c2nc3CCN(Cc3nc2NC2CCOC2)C(C)=O)c(F)c1
InChI	InChI	1.06	InChI=1S/C24H29F2N5O3/c1-15(32)31-10-6-20-21(13-31)28-23(27-17-7-11-33-14-17)24(29-20)30-8-4-18(5-9-30)34-22-3-2-16(25)12-19(22)26/h2-3,12,17-18H,4-11,13-14H2,1H3,(H,27,28)/t17-/m1/s1
InChIKey	InChI	1.06	HSWVJQBEXRKOBZ-QGZVFWFLSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)N1CCc2nc(N3CCC(CC3)Oc4ccc(F)cc4F)c(N[C@@H]5CCOC5)nc2C1
SMILES	CACTVS	3.385	CC(=O)N1CCc2nc(N3CCC(CC3)Oc4ccc(F)cc4F)c(N[CH]5CCOC5)nc2C1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)N1CCc2c(nc(c(n2)N3CCC(CC3)Oc4ccc(cc4F)F)N[C@@H]5CCOC5)C1
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)N1CCc2c(nc(c(n2)N3CCC(CC3)Oc4ccc(cc4F)F)NC5CCOC5)C1

249697

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