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BioLiP

PDB CCD ID: Z2O
Number of entries in BioLiP: 1
Chemical formula: C20 H26 Cl F N4 O5
InChI: InChI=1S/C20H26ClFN4O5/c21-16-2-1-15(8-17(16)22)23-19(30)14-7-13(12-27)9-26(10-14)20(31)25-5-3-24(4-6-25)11-18(28)29/h1-2,8,13-14,27H,3-7,9-12H2,(H,23,30)(H,28,29)/t13-,14+/m1/s1
InChIKey: CDXSZJHTSAQVKF-KGLIPLIRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1NC(=O)C2CC(CN(C2)C(=O)N3CCN(CC3)CC(=O)O)CO)F)Cl
CACTVS 3.385OC[C@@H]1C[C@@H](CN(C1)C(=O)N2CCN(CC2)CC(O)=O)C(=O)Nc3ccc(Cl)c(F)c3
ACDLabs 12.01OC(=O)CN1CCN(CC1)C(=O)N1CC(CC(CO)C1)C(=O)Nc1ccc(Cl)c(F)c1
CACTVS 3.385OC[CH]1C[CH](CN(C1)C(=O)N2CCN(CC2)CC(O)=O)C(=O)Nc3ccc(Cl)c(F)c3
OpenEye OEToolkits 2.0.7c1cc(c(cc1NC(=O)[C@H]2C[C@H](CN(C2)C(=O)N3CCN(CC3)CC(=O)O)CO)F)Cl
Name:{4-[(3S,5R)-3-[(4-chloro-3-fluorophenyl)carbamoyl]-5-(hydroxymethyl)piperidine-1-carbonyl]piperazin-1-yl}acetic acid
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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