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Summary Geometry Related PDB entries

CKE

Summary

Name:	1-{7-cyclohexyl-6-[4-(4-methylpiperazin-1-yl)benzyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}methanamine
Formula:	C25 H34 N6
Formal charge:	0
Formula weight:	418.578 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	1-{7-cyclohexyl-6-[4-(4-methylpiperazin-1-yl)benzyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}methanamine
OpenEye OEToolkits	1.5.0	[7-cyclohexyl-6-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]methanamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n1cc2cc(n(c2nc1CN)C3CCCCC3)Cc4ccc(cc4)N5CCN(C)CC5
SMILES_CANONICAL	CACTVS	3.341	CN1CCN(CC1)c2ccc(Cc3cc4cnc(CN)nc4n3C5CCCCC5)cc2
SMILES	CACTVS	3.341	CN1CCN(CC1)c2ccc(Cc3cc4cnc(CN)nc4n3C5CCCCC5)cc2
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CN1CCN(CC1)c2ccc(cc2)Cc3cc4cnc(nc4n3C5CCCCC5)CN
SMILES	OpenEye OEToolkits	1.5.0	CN1CCN(CC1)c2ccc(cc2)Cc3cc4cnc(nc4n3C5CCCCC5)CN
InChI	InChI	1.03	InChI=1S/C25H34N6/c1-29-11-13-30(14-12-29)21-9-7-19(8-10-21)15-23-16-20-18-27-24(17-26)28-25(20)31(23)22-5-3-2-4-6-22/h7-10,16,18,22H,2-6,11-15,17,26H2,1H3
InChIKey	InChI	1.03	GCJSOJRPNOWSEH-UHFFFAOYSA-N

218853

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