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Summary Geometry Related PDB entries

UIM

Summary

Name:	N-[4-(4-amino-7-methyl-5-{4-[(4-methylpyrimidin-2-yl)oxy]phenyl}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-methylpropanamide
Formula:	C28 H27 N7 O2
Formal charge:	0
Formula weight:	493.56 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[4-(4-amino-7-methyl-5-{4-[(4-methylpyrimidin-2-yl)oxy]phenyl}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-methylpropanamide
OpenEye OEToolkits	2.0.7	~{N}-[4-[4-azanyl-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methyl-propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)C(=O)Nc1ccc(cc1)c1c(c2c(N)ncnc2n1C)c1ccc(Oc2nc(C)ccn2)cc1
InChI	InChI	1.06	InChI=1S/C28H27N7O2/c1-16(2)27(36)34-20-9-5-19(6-10-20)24-22(23-25(29)31-15-32-26(23)35(24)4)18-7-11-21(12-8-18)37-28-30-14-13-17(3)33-28/h5-16H,1-4H3,(H,34,36)(H2,29,31,32)
InChIKey	InChI	1.06	PJTFDPCWAHARFB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)C(=O)Nc1ccc(cc1)c2n(C)c3ncnc(N)c3c2c4ccc(Oc5nccc(C)n5)cc4
SMILES	CACTVS	3.385	CC(C)C(=O)Nc1ccc(cc1)c2n(C)c3ncnc(N)c3c2c4ccc(Oc5nccc(C)n5)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccnc(n1)Oc2ccc(cc2)c3c4c(ncnc4n(c3c5ccc(cc5)NC(=O)C(C)C)C)N
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccnc(n1)Oc2ccc(cc2)c3c4c(ncnc4n(c3c5ccc(cc5)NC(=O)C(C)C)C)N

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PDB entries from 2024-09-11

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