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Summary Geometry Related PDB entries

0K6

Summary

Name:	7-cyclopentyl-2-({1-methyl-5-[(4-methylpiperazin-1-yl)carbonyl]-1H-pyrrol-3-yl}amino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
Formula:	C23 H30 N8 O2
Formal charge:	0
Formula weight:	450.537 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	7-cyclopentyl-2-({1-methyl-5-[(4-methylpiperazin-1-yl)carbonyl]-1H-pyrrol-3-yl}amino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
OpenEye OEToolkits	1.7.6	7-cyclopentyl-2-[[1-methyl-5-(4-methylpiperazin-1-yl)carbonyl-pyrrol-3-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N1CCN(C)CC1)c5cc(Nc3nc2n(c(C(=O)N)cc2cn3)C4CCCC4)cn5C
InChI	InChI	1.03	InChI=1S/C23H30N8O2/c1-28-7-9-30(10-8-28)22(33)19-12-16(14-29(19)2)26-23-25-13-15-11-18(20(24)32)31(21(15)27-23)17-5-3-4-6-17/h11-14,17H,3-10H2,1-2H3,(H2,24,32)(H,25,26,27)
InChIKey	InChI	1.03	CXCXNZWXDOVZBA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CN1CCN(CC1)C(=O)c2cc(Nc3ncc4cc(n(C5CCCC5)c4n3)C(N)=O)cn2C
SMILES	CACTVS	3.370	CN1CCN(CC1)C(=O)c2cc(Nc3ncc4cc(n(C5CCCC5)c4n3)C(N)=O)cn2C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cn1cc(cc1C(=O)N2CCN(CC2)C)Nc3ncc4cc(n(c4n3)C5CCCC5)C(=O)N
SMILES	OpenEye OEToolkits	1.7.6	Cn1cc(cc1C(=O)N2CCN(CC2)C)Nc3ncc4cc(n(c4n3)C5CCCC5)C(=O)N

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