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BioLiP Library

PDB CCD ID: AIU
Number of entries in BioLiP: 1
Chemical formula: C28 H31 N O4 S
InChI: InChI=1S/C28H31NO4S/c1-18-16-29(17-19(18)2)13-14-32-24-10-5-20(6-11-24)27-28(21-3-7-22(30)8-4-21)34-26-15-23(31)9-12-25(26)33-27/h3-12,15,18-19,27-28,30-31H,13-14,16-17H2,1-2H3/t18-,19-,27+,28-/m1/s1
InChIKey: COJFASLRENZFLP-FNZLKOBSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[C@@H]1CN(CCOc2ccc(cc2)[C@@H]3Oc4ccc(O)cc4S[C@@H]3c5ccc(O)cc5)C[C@H]1C
ACDLabs 10.04O2c5c(SC(c1ccc(O)cc1)C2c4ccc(OCCN3CC(C)C(C)C3)cc4)cc(O)cc5
OpenEye OEToolkits 1.5.0CC1CN(CC1C)CCOc2ccc(cc2)C3C(Sc4cc(ccc4O3)O)c5ccc(cc5)O
CACTVS 3.341C[CH]1CN(CCOc2ccc(cc2)[CH]3Oc4ccc(O)cc4S[CH]3c5ccc(O)cc5)C[CH]1C
OpenEye OEToolkits 1.5.0C[C@@H]1CN(C[C@H]1C)CCOc2ccc(cc2)[C@H]3[C@H](Sc4cc(ccc4O3)O)c5ccc(cc5)O
Name:(2S,3R)-2-(4-{2-[(3S,4S)-3,4-DIMETHYLPYRROLIDIN-1-YL]ETHOXY}PHENYL)-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6-OL;
COMPOUND 16
ChEMBL: CHEMBL183467
ZINC: ZINC000016051663
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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