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Summary Geometry Related PDB entries

R8W

Summary

Name:	7-propan-2-yl-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
Formula:	C21 H20 N4 O2
Formal charge:	0
Formula weight:	360.409 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	7-propan-2-yl-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C21H20N4O2/c1-13(2)16-4-3-5-17-18(20(21(26)27)24-19(16)17)15-8-6-14(7-9-15)10-25-12-22-11-23-25/h3-9,11-13,24H,10H2,1-2H3,(H,26,27)
InChIKey	InChI	1.03	PWOCNZSEEMMUEH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(Cn4cncn4)cc3
SMILES	CACTVS	3.385	CC(C)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(Cn4cncn4)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)c1cccc2c1[nH]c(c2c3ccc(cc3)Cn4cncn4)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)c1cccc2c1[nH]c(c2c3ccc(cc3)Cn4cncn4)C(=O)O

222036

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