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Summary Geometry Related PDB entries

70O

Summary

Name:	3-(3,3-dimethylbutyl)-~{N}-methyl-~{N}-[4-(1-methylpiperidin-4-yl)phenyl]-6-oxidanyl-2~{H}-indazole-5-carboxamide
Formula:	C27 H36 N4 O2
Formal charge:	0
Formula weight:	448.6 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.5	3-(3,3-dimethylbutyl)-~{N}-methyl-~{N}-[4-(1-methylpiperidin-4-yl)phenyl]-6-oxidanyl-2~{H}-indazole-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C27H36N4O2/c1-27(2,3)13-10-23-21-16-22(25(32)17-24(21)29-28-23)26(33)31(5)20-8-6-18(7-9-20)19-11-14-30(4)15-12-19/h6-9,16-17,19,32H,10-15H2,1-5H3,(H,28,29)
InChIKey	InChI	1.03	OSCVANVSCOABQQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCC(CC1)c2ccc(cc2)N(C)C(=O)c3cc4c(CCC(C)(C)C)[nH]nc4cc3O
SMILES	CACTVS	3.385	CN1CCC(CC1)c2ccc(cc2)N(C)C(=O)c3cc4c(CCC(C)(C)C)[nH]nc4cc3O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.5	CC(C)(C)CCc1c2cc(c(cc2n[nH]1)O)C(=O)N(C)c3ccc(cc3)C4CCN(CC4)C
SMILES	OpenEye OEToolkits	2.0.5	CC(C)(C)CCc1c2cc(c(cc2n[nH]1)O)C(=O)N(C)c3ccc(cc3)C4CCN(CC4)C

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