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BioLiP

PDB CCD ID: MN8
Number of entries in BioLiP: 0
Chemical formula: C16 H18 N2 O2 S
InChI: InChI=1S/C16H18N2O2S/c1-9(2)14-13(16(19)20)18-15(21-14)12-7-10-5-3-4-6-11(10)8-17-12/h3-6,9,12,17H,7-8H2,1-2H3,(H,19,20)/t12-/m0/s1
InChIKey: HCUGCUQZFBURHR-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)c1c(nc(s1)[C@@H]2Cc3ccccc3CN2)C(=O)O
ACDLabs 10.04O=C(O)c1nc(sc1C(C)C)C3NCc2ccccc2C3
OpenEye OEToolkits 1.5.0CC(C)c1c(nc(s1)C2Cc3ccccc3CN2)C(=O)O
CACTVS 3.341CC(C)c1sc(nc1C(O)=O)[CH]2Cc3ccccc3CN2
CACTVS 3.341CC(C)c1sc(nc1C(O)=O)[C@@H]2Cc3ccccc3CN2
Name:2-(4-CARCOXY-5-ISOPROPYLTHIAZOLYL)BENZOPIPERIDINE
DrugBank: DB08192
ZINC: ZINC000033757789
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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