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Summary Geometry Related PDB entries

DYK

Summary

Name:	N-{2-methoxy-4-[(1-methylpiperidin-4-yl)oxy]phenyl}-4-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
Formula:	C24 H26 N6 O2
Formal charge:	0
Formula weight:	430.502 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{2-methoxy-4-[(1-methylpiperidin-4-yl)oxy]phenyl}-4-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
OpenEye OEToolkits	1.7.6	N-[2-methoxy-4-(1-methylpiperidin-4-yl)oxy-phenyl]-4-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O(c4ccc(Nc3nc(c2c1ccncc1nc2)ccn3)c(OC)c4)C5CCN(C)CC5
InChI	InChI	1.03	InChI=1S/C24H26N6O2/c1-30-11-7-16(8-12-30)32-17-3-4-21(23(13-17)31-2)29-24-26-10-6-20(28-24)19-14-27-22-15-25-9-5-18(19)22/h3-6,9-10,13-16,27H,7-8,11-12H2,1-2H3,(H,26,28,29)
InChIKey	InChI	1.03	FTZQWKAIKYEWPM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(OC2CCN(C)CC2)ccc1Nc3nccc(n3)c4c[nH]c5cnccc45
SMILES	CACTVS	3.385	COc1cc(OC2CCN(C)CC2)ccc1Nc3nccc(n3)c4c[nH]c5cnccc45
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CN1CCC(CC1)Oc2ccc(c(c2)OC)Nc3nccc(n3)c4c[nH]c5c4ccnc5
SMILES	OpenEye OEToolkits	1.7.6	CN1CCC(CC1)Oc2ccc(c(c2)OC)Nc3nccc(n3)c4c[nH]c5c4ccnc5

223532

数据于2024-08-07公开中

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