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BioLiP

PDB CCD ID: 5CY
Number of entries in BioLiP: 2
Chemical formula: C31 H39 N2 O2
InChI: InChI=1S/C31H39N2O2/c1-30(2)24-14-8-10-16-26(24)32(20-12-22-34)28(30)18-6-5-7-19-29-31(3,4)25-15-9-11-17-27(25)33(29)21-13-23-35/h5-11,14-19,34-35H,12-13,20-23H2,1-4H3/q+1
InChIKey: VFBDPICHYNKCQJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC1(C)C(=C/C=C/C=C/C2=[N+](CCCO)c3ccccc3C2(C)C)\N(CCCO)c4ccccc14
OpenEye OEToolkits 1.7.6CC1(c2ccccc2[N+](=C1C=CC=CC=C3C(c4ccccc4N3CCCO)(C)C)CCCO)C
OpenEye OEToolkits 1.7.6CC1(c2ccccc2[N+](=C1/C=C/C=C/C=C/3\C(c4ccccc4N3CCCO)(C)C)CCCO)C
ACDLabs 12.01OCCC[N+]=2c1ccccc1C(C=2\C=C\C=C\C=C4\N(c3ccccc3C4(C)C)CCCO)(C)C
CACTVS 3.370CC1(C)C(=CC=CC=CC2=[N+](CCCO)c3ccccc3C2(C)C)N(CCCO)c4ccccc14
Name:1-(3-hydroxypropyl)-2-{(1E,3E,5E)-5-[1-(3-hydroxypropyl)-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene]penta-1,3-dien-1-y l}-3,3-dimethyl-3H-indolium;
N,N'-(dipropyl)-tetramethylindodicarbocyanine
ZINC: ZINC000058638632
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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