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BioLiP

PDB CCD ID: 1V2
Number of entries in BioLiP: 3
Chemical formula: C23 H25 Cl2 N3 O2 S
InChI: InChI=1S/C23H25Cl2N3O2S/c24-20-6-3-16(11-21(20)25)22-14-31-23(27-22)26-17-4-1-15(2-5-17)7-9-28-10-8-19(30)12-18(28)13-29/h1-6,11,14,18-19,29-30H,7-10,12-13H2,(H,26,27)/t18-,19+/m1/s1
InChIKey: SQJKFWCRPARYPY-MOPGFXCFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1CCN2CC[C@@H](C[C@@H]2CO)O)Nc3nc(cs3)c4ccc(c(c4)Cl)Cl
CACTVS 3.370OC[C@H]1C[C@@H](O)CCN1CCc2ccc(Nc3scc(n3)c4ccc(Cl)c(Cl)c4)cc2
OpenEye OEToolkits 1.7.6c1cc(ccc1CCN2CCC(CC2CO)O)Nc3nc(cs3)c4ccc(c(c4)Cl)Cl
CACTVS 3.370OC[CH]1C[CH](O)CCN1CCc2ccc(Nc3scc(n3)c4ccc(Cl)c(Cl)c4)cc2
ACDLabs 12.01Clc4ccc(c1nc(sc1)Nc2ccc(cc2)CCN3C(CO)CC(O)CC3)cc4Cl
Name:(2R,4S)-1-[2-(4-{[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino}phenyl)ethyl]-2-(hydroxymethyl)piperidin-4-ol
ChEMBL: CHEMBL2409865
ZINC: ZINC000095920759
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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