BioLiP

PDB

BioLiP

PDB CCD ID:

96T

Number of entries in BioLiP:

Chemical formula:

C29 H37 N2 O2

InChI:

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:

RABDLLNSNYDNIC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC1(c2ccccc2[N+](=C1C=CC=C3C(c4ccccc4N3CCCO)(C)C)CCCO)C
CACTVS 3.385	CC1(C)C(=CC=CC2=[N+](CCCO)c3ccccc3C2(C)C)N(CCCO)c4ccccc14
OpenEye OEToolkits 2.0.6	CC1(c2ccccc2[N+](=C1/C=C/C=C\3/C(c4ccccc4N3CCCO)(C)C)CCCO)C
CACTVS 3.385	CC1(C)/C(=C/C=C/C2=[N+](CCCO)c3ccccc3C2(C)C)N(CCCO)c4ccccc14

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

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).