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Summary Geometry Related PDB entries

17P

Summary

Name:	1-(cyclohexylamino)-7-(1-methyl-1H-pyrazol-4-yl)-5H-pyrido[4,3-b]indole-4-carboxamide
Formula:	C22 H24 N6 O
Formal charge:	0
Formula weight:	388.466 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-(cyclohexylamino)-7-(1-methyl-1H-pyrazol-4-yl)-5H-pyrido[4,3-b]indole-4-carboxamide
OpenEye OEToolkits	1.7.2	1-(cyclohexylamino)-7-(1-methylpyrazol-4-yl)-5H-pyrido[4,3-b]indole-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N)c4cnc(NC1CCCCC1)c5c3c(cc(c2cn(nc2)C)cc3)nc45
InChI	InChI	1.03	InChI=1S/C22H24N6O/c1-28-12-14(10-25-28)13-7-8-16-18(9-13)27-20-17(21(23)29)11-24-22(19(16)20)26-15-5-3-2-4-6-15/h7-12,15,27H,2-6H2,1H3,(H2,23,29)(H,24,26)
InChIKey	InChI	1.03	NSYNFVRSQTTZAL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	Cn1cc(cn1)c2ccc3c([nH]c4c(cnc(NC5CCCCC5)c34)C(N)=O)c2
SMILES	CACTVS	3.370	Cn1cc(cn1)c2ccc3c([nH]c4c(cnc(NC5CCCCC5)c34)C(N)=O)c2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	Cn1cc(cn1)c2ccc3c(c2)[nH]c4c3c(ncc4C(=O)N)NC5CCCCC5
SMILES	OpenEye OEToolkits	1.7.2	Cn1cc(cn1)c2ccc3c(c2)[nH]c4c3c(ncc4C(=O)N)NC5CCCCC5

222415

PDB entries from 2024-07-10

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