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BioLiP

PDB CCD ID: IYM
Number of entries in BioLiP: 1
Chemical formula: C28 H35 N3 O5
InChI: InChI=1S/C28H35N3O5/c1-4-36-27-17-23-19(15-26(27)34-3)9-10-31(28(32)30-11-13-35-14-12-30)25(23)8-5-20-18-29-24-7-6-21(33-2)16-22(20)24/h6-7,15-18,25,29H,4-5,8-14H2,1-3H3/t25-/m0/s1
InChIKey: LDKWYCXARVLWDX-VWLOTQADSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOc1cc2c(cc1OC)CCN([C@H]2CCc3c[nH]c4c3cc(cc4)OC)C(=O)N5CCOCC5
CACTVS 3.385CCOc1cc2[CH](CCc3c[nH]c4ccc(OC)cc34)N(CCc2cc1OC)C(=O)N5CCOCC5
CACTVS 3.385CCOc1cc2[C@H](CCc3c[nH]c4ccc(OC)cc34)N(CCc2cc1OC)C(=O)N5CCOCC5
OpenEye OEToolkits 2.0.7CCOc1cc2c(cc1OC)CCN(C2CCc3c[nH]c4c3cc(cc4)OC)C(=O)N5CCOCC5
Name:[(1S)-7-ethoxy-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-morpholin-4-yl-methanone
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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