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BioLiP

PDB CCD ID: UL0
Number of entries in BioLiP: 6
Chemical formula: C32 H47 F N4 O2
InChI: InChI=1S/C32H47FN4O2/c1-4-27-29(5-2)34-37(6-3)30(27)23-12-16-35(17-13-23)19-25-20-36(22-32(31(38)39)14-7-8-15-32)21-28(25)24-10-9-11-26(33)18-24/h9-11,18,23,25,28H,4-8,12-17,19-22H2,1-3H3,(H,38,39)/t25-,28+/m0/s1
InChIKey: PCCHYTAFAXFIAW-LBNVMWSVSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CCc1nn(CC)c(c1CC)C1CCN(CC2CN(CC3(CCCC3)C(=O)O)CC2c2cccc(F)c2)CC1
OpenEye OEToolkits 2.0.7CCc1c(nn(c1C2CCN(CC2)CC3CN(CC3c4cccc(c4)F)CC5(CCCC5)C(=O)O)CC)CC
CACTVS 3.385CCn1nc(CC)c(CC)c1C2CCN(CC2)C[C@H]3CN(C[C@@H]3c4cccc(F)c4)CC5(CCCC5)C(O)=O
OpenEye OEToolkits 2.0.7CCc1c(nn(c1C2CCN(CC2)C[C@H]3CN(C[C@@H]3c4cccc(c4)F)CC5(CCCC5)C(=O)O)CC)CC
CACTVS 3.385CCn1nc(CC)c(CC)c1C2CCN(CC2)C[CH]3CN(C[CH]3c4cccc(F)c4)CC5(CCCC5)C(O)=O
Name:1-{[(3S,4S)-3-(3-fluorophenyl)-4-{[4-(1,3,4-triethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}pyrrolidin-1-yl]methyl}cyclopentane-1-carboxylic acid
ChEMBL: CHEMBL5271123
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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