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Summary Geometry Related PDB entries

EO4

Summary

Name:	N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
Formula:	C24 H25 N7 O2
Formal charge:	0
Formula weight:	443.501 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
OpenEye OEToolkits	2.0.6	~{N}-(5-cyclopropyl-2-methyl-pyrazol-3-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9~{H}-pyrimido[4,5-b]indol-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(c(C)noc1C)c2cc6c(cc2OC)c5c(nc(nc5Nc3n(nc(c3)C4CC4)C)C)n6
InChI	InChI	1.03	InChI=1S/C24H25N7O2/c1-11-21(12(2)33-30-11)16-8-18-15(9-19(16)32-5)22-23(27-18)25-13(3)26-24(22)28-20-10-17(14-6-7-14)29-31(20)4/h8-10,14H,6-7H2,1-5H3,(H2,25,26,27,28)
InChIKey	InChI	1.03	JIYPVUCBRQNICX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2c([nH]c3nc(C)nc(Nc4cc(nn4C)C5CC5)c23)cc1c6c(C)onc6C
SMILES	CACTVS	3.385	COc1cc2c([nH]c3nc(C)nc(Nc4cc(nn4C)C5CC5)c23)cc1c6c(C)onc6C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1c(c(on1)C)c2cc3c(cc2OC)c4c([nH]3)nc(nc4Nc5cc(nn5C)C6CC6)C
SMILES	OpenEye OEToolkits	2.0.6	Cc1c(c(on1)C)c2cc3c(cc2OC)c4c([nH]3)nc(nc4Nc5cc(nn5C)C6CC6)C

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