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BioLiP Library

PDB CCD ID: MWV
Number of entries in BioLiP: 2
Chemical formula: C29 H38 F N3 O3
InChI: InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/t28-,29-/m0/s1
InChIKey: HBNPJJILLOYFJU-VMPREFPWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)[C@H]1c2ccc(cc2CC[C@@]1(CCN(C)CCCc3[nH]c4ccccc4n3)OC(=O)COC)F
ACDLabs 12.01COCC(OC1(C(c2c(CC1)cc(cc2)F)C(C)C)CCN(C)CCCc4nc3c(cccc3)n4)=O
OpenEye OEToolkits 2.0.7CC(C)C1c2ccc(cc2CCC1(CCN(C)CCCc3[nH]c4ccccc4n3)OC(=O)COC)F
CACTVS 3.385COCC(=O)O[C]1(CCN(C)CCCc2[nH]c3ccccc3n2)CCc4cc(F)ccc4[CH]1C(C)C
CACTVS 3.385COCC(=O)O[C@]1(CCN(C)CCCc2[nH]c3ccccc3n2)CCc4cc(F)ccc4[C@@H]1C(C)C
Name:(1S,2S)-2-(2-{[3-(1H-benzimidazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-(propan-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl methoxyacetate
ChEMBL: CHEMBL45816
DrugBank: DB01388
ZINC: ZINC000003782486
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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