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Summary Geometry Related PDB entries

96T

Summary

Name:	3-[(2~{Z})-2-[(~{E})-3-[3,3-dimethyl-1-(3-oxidanylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-indol-1-yl]propan-1-ol
Formula:	C29 H37 N2 O2
Formal charge:	1
Formula weight:	445.616 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	3-[(2~{Z})-2-[(~{E})-3-[3,3-dimethyl-1-(3-oxidanylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-indol-1-yl]propan-1-ol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C29H37N2O2/c1-28(2)22-12-5-7-14-24(22)30(18-10-20-32)26(28)16-9-17-27-29(3,4)23-13-6-8-15-25(23)31(27)19-11-21-33/h5-9,12-17,32-33H,10-11,18-21H2,1-4H3/q+1
InChIKey	InChI	1.03	RABDLLNSNYDNIC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1(C)/C(=C/C=C/C2=[N+](CCCO)c3ccccc3C2(C)C)N(CCCO)c4ccccc14
SMILES	CACTVS	3.385	CC1(C)C(=CC=CC2=[N+](CCCO)c3ccccc3C2(C)C)N(CCCO)c4ccccc14
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC1(c2ccccc2[N+](=C1/C=C/C=C\3/C(c4ccccc4N3CCCO)(C)C)CCCO)C
SMILES	OpenEye OEToolkits	2.0.6	CC1(c2ccccc2[N+](=C1C=CC=C3C(c4ccccc4N3CCCO)(C)C)CCCO)C

220113

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