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Summary Geometry Related PDB entries

S03

Summary

Name:	1-{4-[4-AMINO-5-(3-METHOXYPHENYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL]BENZYL}PIPERIDIN-4-OL
Formula:	C25 H27 N5 O2
Formal charge:	0
Formula weight:	429.514 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	1-{4-[4-amino-5-(3-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl]benzyl}piperidin-4-ol
OpenEye OEToolkits	1.5.0	1-[[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]methyl]piperidin-4-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O(c1cccc(c1)c3c2c(ncnc2n(c3)c4ccc(cc4)CN5CCC(O)CC5)N)C
SMILES_CANONICAL	CACTVS	3.341	COc1cccc(c1)c2cn(c3ccc(CN4CCC(O)CC4)cc3)c5ncnc(N)c25
SMILES	CACTVS	3.341	COc1cccc(c1)c2cn(c3ccc(CN4CCC(O)CC4)cc3)c5ncnc(N)c25
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	COc1cccc(c1)c2cn(c3c2c(ncn3)N)c4ccc(cc4)CN5CCC(CC5)O
SMILES	OpenEye OEToolkits	1.5.0	COc1cccc(c1)c2cn(c3c2c(ncn3)N)c4ccc(cc4)CN5CCC(CC5)O
InChI	InChI	1.03	InChI=1S/C25H27N5O2/c1-32-21-4-2-3-18(13-21)22-15-30(25-23(22)24(26)27-16-28-25)19-7-5-17(6-8-19)14-29-11-9-20(31)10-12-29/h2-8,13,15-16,20,31H,9-12,14H2,1H3,(H2,26,27,28)
InChIKey	InChI	1.03	WUYMUVBIVVABRN-UHFFFAOYSA-N

246704

PDB entries from 2025-12-24

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