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Summary Geometry Related PDB entries

7A4

Summary

Name:	[(1Z)-5-fluoro-2-methyl-1-{[4-(propan-2-yl)phenyl]methylidene}-1H-inden-3-yl]acetic acid
Formula:	C22 H21 F O2
Formal charge:	0
Formula weight:	336.399 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[(1Z)-5-fluoro-2-methyl-1-{[4-(propan-2-yl)phenyl]methylidene}-1H-inden-3-yl]acetic acid
OpenEye OEToolkits	2.0.6	2-[(3~{Z})-6-fluoranyl-2-methyl-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3(ccc(/C=C2/C(C)=C(CC(O)=O)c1cc(ccc12)F)cc3)C(C)C
InChI	InChI	1.03	InChI=1S/C22H21FO2/c1-13(2)16-6-4-15(5-7-16)10-19-14(3)20(12-22(24)25)21-11-17(23)8-9-18(19)21/h4-11,13H,12H2,1-3H3,(H,24,25)/b19-10-
InChIKey	InChI	1.03	QCXBVGNDRYQVJO-GRSHGNNSSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)c1ccc(cc1)\C=C2\C(=C(CC(O)=O)c3cc(F)ccc23)C
SMILES	CACTVS	3.385	CC(C)c1ccc(cc1)C=C2C(=C(CC(O)=O)c3cc(F)ccc23)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)C(C)C)F)CC(=O)O
SMILES	OpenEye OEToolkits	2.0.6	CC1=C(c2cc(ccc2C1=Cc3ccc(cc3)C(C)C)F)CC(=O)O

222926

数据于2024-07-24公开中

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