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Summary Geometry Related PDB entries

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Summary

Name:	7-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]furo[3,2-c]pyridin-6-amine
Formula:	C23 H22 Cl2 F N5 O2
Formal charge:	0
Formula weight:	490.357 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	7-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]furo[3,2-c]pyridin-6-amine
OpenEye OEToolkits	1.7.6	7-[(1R)-1-[2,6-bis(chloranyl)-3-fluoranyl-phenyl]ethoxy]-3-(1-piperidin-4-ylpyrazol-4-yl)furo[3,2-c]pyridin-6-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(F)c(Cl)c1C(Oc3c2occ(c2cnc3N)c4cn(nc4)C5CCNCC5)C
InChI	InChI	1.03	InChI=1S/C23H22Cl2FN5O2/c1-12(19-17(24)2-3-18(26)20(19)25)33-22-21-15(9-29-23(22)27)16(11-32-21)13-8-30-31(10-13)14-4-6-28-7-5-14/h2-3,8-12,14,28H,4-7H2,1H3,(H2,27,29)/t12-/m1/s1
InChIKey	InChI	1.03	RFKWZWJQRQCLJF-GFCCVEGCSA-N
SMILES_CANONICAL	CACTVS	3.370	C[C@@H](Oc1c(N)ncc2c1occ2c3cnn(c3)C4CCNCC4)c5c(Cl)ccc(F)c5Cl
SMILES	CACTVS	3.370	C[CH](Oc1c(N)ncc2c1occ2c3cnn(c3)C4CCNCC4)c5c(Cl)ccc(F)c5Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@H](c1c(ccc(c1Cl)F)Cl)Oc2c3c(cnc2N)c(co3)c4cnn(c4)C5CCNCC5
SMILES	OpenEye OEToolkits	1.7.6	CC(c1c(ccc(c1Cl)F)Cl)Oc2c3c(cnc2N)c(co3)c4cnn(c4)C5CCNCC5

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건을2024-08-07부터공개중

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