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BioLiP Library

PDB CCD ID: ASS
Number of entries in BioLiP: 2
Chemical formula: C29 H39 N3 O
InChI: InChI=1S/C29H39N3O/c1-4-16-30(2)23-27-20-26-21-28(12-13-29(26)31(27)3)33-19-8-11-24-14-17-32(18-15-24)22-25-9-6-5-7-10-25/h4-7,9-10,12-13,16,20-21,24H,8,11,14-15,17-19,22-23H2,1-3H3/b16-4+
InChIKey: ALOOECSBFUZTAZ-AYSLTRBKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC=CN(C)Cc1cc2cc(OCCCC3CCN(CC3)Cc4ccccc4)ccc2n1C
OpenEye OEToolkits 1.7.6CC=CN(C)Cc1cc2cc(ccc2n1C)OCCCC3CCN(CC3)Cc4ccccc4
OpenEye OEToolkits 1.7.6C/C=C/N(C)Cc1cc2cc(ccc2n1C)OCCCC3CCN(CC3)Cc4ccccc4
CACTVS 3.385C\C=C\N(C)Cc1cc2cc(OCCCC3CCN(CC3)Cc4ccccc4)ccc2n1C
Name:(E)-N-methyl-N-[[1-methyl-5-[3-[1-(phenylmethyl)piperidin-4-yl]propoxy]indol-2-yl]methyl]prop-1-en-1-amine;
ASS234, bound form
ZINC: ZINC000103532629
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)(download the PDF file).
  • 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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