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Summary Geometry Related PDB entries

EO1

Summary

Name:	7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(1-methyl-1H-indazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine
Formula:	C25 H23 N7 O2
Formal charge:	0
Formula weight:	453.496 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c6(c(c1c(OC)cc5c(c1)nc2c5c(nc(n2)C)Nc4c3c(cccc3)n(C)n4)c(C)no6)C
InChI	InChI	1.03	InChI=1S/C25H23N7O2/c1-12-21(13(2)34-31-12)17-10-18-16(11-20(17)33-5)22-24(28-18)26-14(3)27-25(22)29-23-15-8-6-7-9-19(15)32(4)30-23/h6-11H,1-5H3,(H2,26,27,28,29,30)
InChIKey	InChI	1.03	MQUZTKXBCFOZRW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2c([nH]c3nc(C)nc(Nc4nn(C)c5ccccc45)c23)cc1c6c(C)onc6C
SMILES	CACTVS	3.385	COc1cc2c([nH]c3nc(C)nc(Nc4nn(C)c5ccccc45)c23)cc1c6c(C)onc6C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1c(c(on1)C)c2cc3c(cc2OC)c4c([nH]3)nc(nc4Nc5c6ccccc6n(n5)C)C
SMILES	OpenEye OEToolkits	2.0.6	Cc1c(c(on1)C)c2cc3c(cc2OC)c4c([nH]3)nc(nc4Nc5c6ccccc6n(n5)C)C

222415

數據於2024-07-10公開中

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