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Summary Geometry Related PDB entries

9WG

Summary

Name:	4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-6-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one
Formula:	C18 H15 F N4 O
Formal charge:	0
Formula weight:	322.336 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-6-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one
OpenEye OEToolkits	2.0.6	4-[3-(4-fluorophenyl)-1-methyl-pyrazol-4-yl]-6-methyl-7~{H}-pyrrolo[3,4-b]pyridin-5-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3(c1c2C(N(Cc2ncc1)C)=O)cn(C)nc3c4ccc(F)cc4
InChI	InChI	1.03	InChI=1S/C18H15FN4O/c1-22-10-15-16(18(22)24)13(7-8-20-15)14-9-23(2)21-17(14)11-3-5-12(19)6-4-11/h3-9H,10H2,1-2H3
InChIKey	InChI	1.03	NGDXEOHYWJHBTJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1Cc2nccc(c3cn(C)nc3c4ccc(F)cc4)c2C1=O
SMILES	CACTVS	3.385	CN1Cc2nccc(c3cn(C)nc3c4ccc(F)cc4)c2C1=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cn1cc(c(n1)c2ccc(cc2)F)c3ccnc4c3C(=O)N(C4)C
SMILES	OpenEye OEToolkits	2.0.6	Cn1cc(c(n1)c2ccc(cc2)F)c3ccnc4c3C(=O)N(C4)C

223532

数据于2024-08-07公开中

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