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Summary Geometry Related PDB entries

YSH

Summary

Name:	1-[3-CYANO-4-(NEOPENTYLOXY)PHENYL]-1H-PYRAZOLE-4-CARBOXYLIC ACID
Synonyms:	Y-700
Formula:	C16 H17 N3 O3
Formal charge:	0
Formula weight:	299.324 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	1-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-1H-pyrazole-4-carboxylic acid
OpenEye OEToolkits	1.5.0	1-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]pyrazole-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N#Cc1c(OCC(C)(C)C)ccc(c1)n2ncc(c2)C(=O)O
SMILES_CANONICAL	CACTVS	3.341	CC(C)(C)COc1ccc(cc1C#N)n2cc(cn2)C(O)=O
SMILES	CACTVS	3.341	CC(C)(C)COc1ccc(cc1C#N)n2cc(cn2)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(C)(C)COc1ccc(cc1C#N)n2cc(cn2)C(=O)O
SMILES	OpenEye OEToolkits	1.5.0	CC(C)(C)COc1ccc(cc1C#N)n2cc(cn2)C(=O)O
InChI	InChI	1.03	InChI=1S/C16H17N3O3/c1-16(2,3)10-22-14-5-4-13(6-11(14)7-17)19-9-12(8-18-19)15(20)21/h4-6,8-9H,10H2,1-3H3,(H,20,21)
InChIKey	InChI	1.03	AETHRPHBGJAIBT-UHFFFAOYSA-N

223790

PDB entries from 2024-08-14

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