BioLiP

PDB

BioLiP

PDB CCD ID:

DIW

Number of entries in BioLiP:

Chemical formula:

C26 H29 N2 O3 S

InChI:

InChI=1S/C26H28N2O3S/c1-26(2)22-12-5-7-14-24(22)27(3)25(26)15-8-10-20-16-18-28(17-9-19-32(29,30)31)23-13-6-4-11-21(20)23/h4-8,10-16,18H,9,17,19H2,1-3H3/p+1

InChIKey:

NTABMUJQZABQGD-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC1(c2ccccc2N(C1=CC=Cc3cc[n+](c4c3cccc4)CCCS(=O)(=O)O)C)C
CACTVS 3.370	CN1c2ccccc2C(C)(C)C1=CC=Cc3cc[n+](CCC[S](O)(=O)=O)c4ccccc34
OpenEye OEToolkits 1.7.6	CC\1(c2ccccc2N(/C1=C/C=C/c3cc[n+](c4c3cccc4)CCCS(=O)(=O)O)C)C
CACTVS 3.370	CN\1c2ccccc2C(C)(C)C\1=C\C=C\c3cc[n+](CCC[S](O)(=O)=O)c4ccccc34
ACDLabs 12.01	O=S(=O)(O)CCC[n+]2c1c(cccc1)c(cc2)\C=C\C=C4\N(c3ccccc3C4(C)C)C

Name:

1-(3-sulfopropyl)-4-[(1E,3E)-3-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]quinolinium

ZINC:

ZINC000096094840

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).