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Summary Geometry Related PDB entries

K08

Summary

Name:	5-(2-{(1Z)-2-methyl-1-[4-(propan-2-yl)benzylidene]-1H-inden-3-yl}ethyl)-1H-tetrazole
Formula:	C23 H24 N4
Formal charge:	0
Formula weight:	356.463 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-(2-{(1Z)-2-methyl-1-[4-(propan-2-yl)benzylidene]-1H-inden-3-yl}ethyl)-1H-tetrazole
OpenEye OEToolkits	1.7.6	5-[2-[(3Z)-2-methyl-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]ethyl]-1H-1,2,3,4-tetrazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1nnnc1CCC3=C(\C(=C\c2ccc(cc2)C(C)C)c4ccccc34)C
InChI	InChI	1.03	InChI=1S/C23H24N4/c1-15(2)18-10-8-17(9-11-18)14-22-16(3)19(12-13-23-24-26-27-25-23)20-6-4-5-7-21(20)22/h4-11,14-15H,12-13H2,1-3H3,(H,24,25,26,27)/b22-14-
InChIKey	InChI	1.03	QSWFMFNUTKAURC-HMAPJEAMSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)c1ccc(cc1)/C=C2/C(=C(CCc3[nH]nnn3)c4ccccc24)C
SMILES	CACTVS	3.385	CC(C)c1ccc(cc1)C=C2C(=C(CCc3[nH]nnn3)c4ccccc24)C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC\1=C(c2ccccc2/C1=C\c3ccc(cc3)C(C)C)CCc4[nH]nnn4
SMILES	OpenEye OEToolkits	1.7.6	CC1=C(c2ccccc2C1=Cc3ccc(cc3)C(C)C)CCc4[nH]nnn4

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