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Summary Geometry Related PDB entries

R4P

Summary

Name:	1-methyl-5-(2'-methyl[1,1'-biphenyl]-4-yl)-1H-benzotriazole-7-carboxylic acid
Formula:	C21 H17 N3 O2
Formal charge:	0
Formula weight:	343.379 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-methyl-5-(2'-methyl[1,1'-biphenyl]-4-yl)-1H-benzotriazole-7-carboxylic acid
OpenEye OEToolkits	2.0.7	3-methyl-6-[4-(2-methylphenyl)phenyl]benzotriazole-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(cc(cc2c1n(C)nn2)c3ccc(cc3)c4c(cccc4)C)C(=O)O
InChI	InChI	1.03	InChI=1S/C21H17N3O2/c1-13-5-3-4-6-17(13)15-9-7-14(8-10-15)16-11-18(21(25)26)20-19(12-16)22-23-24(20)2/h3-12H,1-2H3,(H,25,26)
InChIKey	InChI	1.03	GSBZRCGZLMBSNY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1nnc2cc(cc(C(O)=O)c12)c3ccc(cc3)c4ccccc4C
SMILES	CACTVS	3.385	Cn1nnc2cc(cc(C(O)=O)c12)c3ccc(cc3)c4ccccc4C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccccc1c2ccc(cc2)c3cc(c4c(c3)nnn4C)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccccc1c2ccc(cc2)c3cc(c4c(c3)nnn4C)C(=O)O

223532

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