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BioLiP

PDB CCD ID: 33J
Number of entries in BioLiP: 1
Chemical formula: C21 H23 N O3 S
InChI: InChI=1S/C21H23NO3S/c23-19-12-11-16(14-7-3-1-4-8-14)22(19)17-13-18(26-20(17)21(24)25)15-9-5-2-6-10-15/h2,5-6,9-10,13-14,16H,1,3-4,7-8,11-12H2,(H,24,25)/t16-/m1/s1
InChIKey: XKVVNTKSBNWRDA-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1sc(cc1N2[CH](CCC2=O)C3CCCCC3)c4ccccc4
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2cc(c(s2)C(=O)O)N3C(CCC3=O)C4CCCCC4
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2cc(c(s2)C(=O)O)N3[C@H](CCC3=O)C4CCCCC4
ACDLabs 12.01O=C4N(c1cc(sc1C(=O)O)c2ccccc2)C(C3CCCCC3)CC4
CACTVS 3.385OC(=O)c1sc(cc1N2[C@H](CCC2=O)C3CCCCC3)c4ccccc4
Name:3-[(2R)-2-cyclohexyl-5-oxopyrrolidin-1-yl]-5-phenylthiophene-2-carboxylic acid
ChEMBL: CHEMBL3315100
ZINC: ZINC000098208390
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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