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BioLiP

PDB CCD ID: PJI
Number of entries in BioLiP: 1
Chemical formula: C40 H57 Cl N3 O3
InChI: InChI=1S/C40H56ClN3O3/c1-39(2)32-18-10-12-20-34(32)43(5)36(39)22-17-23-37-40(3,4)33-19-11-13-21-35(33)44(37)27-15-8-9-24-38(45)42-26-29-47-31-30-46-28-16-7-6-14-25-41/h10-13,17-23H,6-9,14-16,24-31H2,1-5H3/p+1
InChIKey: PMDIAZIQXAWRGJ-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC1(c2ccccc2[N+](=C1C=CC=C3C(c4ccccc4N3C)(C)C)CCCCCC(=O)NCCOCCOCCCCCCCl)C
CACTVS 3.385CN\1c2ccccc2C(C)(C)C\1=C\C=C\C3=[N+](CCCCCC(=O)NCCOCCOCCCCCCCl)c4ccccc4C3(C)C
CACTVS 3.385CN1c2ccccc2C(C)(C)C1=CC=CC3=[N+](CCCCCC(=O)NCCOCCOCCCCCCCl)c4ccccc4C3(C)C
OpenEye OEToolkits 3.1.0.0CC1(c2ccccc2[N+](=C1/C=C/C=C3C(c4ccccc4N3C)(C)C)CCCCCC(=O)NCCOCCOCCCCCCCl)C
Name:~{N}-[2-[2-(6-chloranylhexoxy)ethoxy]ethyl]-6-[3,3-dimethyl-2-[(~{E})-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]indol-1-ium-1-yl]hexanamide
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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