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BioLiP

PDB CCD ID: 0S2
Number of entries in BioLiP: 2
Chemical formula: C22 H31 N O3 S
InChI: InChI=1S/C22H31NO3S/c1-14(2)23(20(24)16-9-7-15(3)8-10-16)18-13-17(11-12-22(4,5)6)27-19(18)21(25)26/h13-16H,7-10H2,1-6H3,(H,25,26)/t15-,16-
InChIKey: QZGDCCMKSRXDDS-WKILWMFISA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(C)N(C(=O)[CH]1CC[CH](C)CC1)c2cc(sc2C(O)=O)C#CC(C)(C)C
CACTVS 3.370CC(C)N(C(=O)[C@@H]1CC[C@@H](C)CC1)c2cc(sc2C(O)=O)C#CC(C)(C)C
OpenEye OEToolkits 1.7.6CC1CCC(CC1)C(=O)N(c2cc(sc2C(=O)O)C#CC(C)(C)C)C(C)C
ACDLabs 12.01O=C(N(c1cc(C#CC(C)(C)C)sc1C(=O)O)C(C)C)C2CCC(C)CC2
Name:5-(3,3-dimethylbut-1-yn-1-yl)-3-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}thiophene-2-carboxylic acid
ChEMBL: CHEMBL2041669
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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