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BioLiP

PDB CCD ID: 15M
Number of entries in BioLiP: 1
Chemical formula: C25 H37 N O4
InChI: InChI=1S/C25H37NO4/c1-2-26-25(30)13-9-4-3-8-12-21-22(24(29)18-23(21)28)17-16-20(27)15-14-19-10-6-5-7-11-19/h3,5-8,10-11,16-17,20-24,27-29H,2,4,9,12-15,18H2,1H3,(H,26,30)/b8-3-,17-16+/t20-,21+,22+,23-,24+/m0/s1
InChIKey: AQOKCDNYWBIDND-FTOWTWDKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCNC(=O)CCC\C=C/C[C@H]1[C@H](C[C@H]([C@@H]1\C=C\[C@H](CCc2ccccc2)O)O)O
ACDLabs 10.04O=C(NCC)CCC/C=C\CC2C(/C=C/C(O)CCc1ccccc1)C(O)CC2O
OpenEye OEToolkits 1.5.0CCNC(=O)CCCC=CCC1C(CC(C1C=CC(CCc2ccccc2)O)O)O
CACTVS 3.341CCNC(=O)CCCC=CC[CH]1[CH](O)C[CH](O)[CH]1C=C[CH](O)CCc2ccccc2
CACTVS 3.341CCNC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCc2ccccc2
Name:(5Z)-7-{(1R,2R,3R,5S)-3,5-DIHYDROXY-2-[(1E,3S)-3-HYDROXY-5-PHENYLPENT-1-ENYL]CYCLOPENTYL}-N-ETHYLHEPT-5-ENAMIDE;
BIMATOPROST
ChEMBL: CHEMBL1200963
DrugBank: DB00905
ZINC: ZINC000004474405
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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