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Summary Geometry Related PDB entries

MY7

Summary

Name:	2-(3-methyl-5-oxidanylidene-4-phenyl-4~{H}-pyrazol-1-yl)-3~{H}-benzimidazole-5-carboxylic acid
Formula:	C18 H14 N4 O3
Formal charge:	0
Formula weight:	334.329 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	2-(3-methyl-5-oxidanylidene-4-phenyl-4~{H}-pyrazol-1-yl)-3~{H}-benzimidazole-5-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C18H14N4O3/c1-10-15(11-5-3-2-4-6-11)16(23)22(21-10)18-19-13-8-7-12(17(24)25)9-14(13)20-18/h2-9,15H,1H3,(H,19,20)(H,24,25)/t15-/m0/s1
InChIKey	InChI	1.03	IRYCJDGHIUCPHS-HNNXBMFYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1=NN(C(=O)[C@@H]1c2ccccc2)c3[nH]c4cc(ccc4n3)C(O)=O
SMILES	CACTVS	3.385	CC1=NN(C(=O)[CH]1c2ccccc2)c3[nH]c4cc(ccc4n3)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC1=NN(C(=O)C1c2ccccc2)c3[nH]c4cc(ccc4n3)C(=O)O
SMILES	OpenEye OEToolkits	2.0.6	CC1=NN(C(=O)C1c2ccccc2)c3[nH]c4cc(ccc4n3)C(=O)O

227344

数据于2024-11-13公开中

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