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Summary Geometry Related PDB entries

98E

Summary

Name:	(S)-N-(5-chloro-3-((4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl)methyl)-2-methylphenyl)-2-methylpyrimidine-5-carboxamide
Formula:	C25 H32 Cl N5 O2
Formal charge:	0
Formula weight:	470.007 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	~{N}-[5-chloranyl-3-[[(3~{S})-4-cyclopentylcarbonyl-3-methyl-piperazin-1-yl]methyl]-2-methyl-phenyl]-2-methyl-pyrimidine-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C25H32ClN5O2/c1-16-14-30(8-9-31(16)25(33)19-6-4-5-7-19)15-20-10-22(26)11-23(17(20)2)29-24(32)21-12-27-18(3)28-13-21/h10-13,16,19H,4-9,14-15H2,1-3H3,(H,29,32)/t16-/m0/s1
InChIKey	InChI	1.03	HAXBJJXPLDXDIL-INIZCTEOSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1CN(CCN1C(=O)C2CCCC2)Cc3cc(Cl)cc(NC(=O)c4cnc(C)nc4)c3C
SMILES	CACTVS	3.385	C[CH]1CN(CCN1C(=O)C2CCCC2)Cc3cc(Cl)cc(NC(=O)c4cnc(C)nc4)c3C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1c(cc(cc1NC(=O)c2cnc(nc2)C)Cl)CN3CCN([C@H](C3)C)C(=O)C4CCCC4
SMILES	OpenEye OEToolkits	2.0.6	Cc1c(cc(cc1NC(=O)c2cnc(nc2)C)Cl)CN3CCN(C(C3)C)C(=O)C4CCCC4

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