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BioLiP

PDB CCD ID: NN3
Number of entries in BioLiP: 3
Chemical formula: C22 H27 N O3 S
InChI: InChI=1S/C22H27NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-8,13-15,17H,9-12H2,1-3H3,(H,25,26)/t15-,17-
InChIKey: RZXQBIKGWSLVEK-JCNLHEQBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1CCC(CC1)C(=O)N(c2cc(sc2C(=O)O)c3ccccc3)C(C)C
CACTVS 3.341CC(C)N(C(=O)[CH]1CC[CH](C)CC1)c2cc(sc2C(O)=O)c3ccccc3
CACTVS 3.341CC(C)N(C(=O)[C@H]1CC[C@H](C)CC1)c2cc(sc2C(O)=O)c3ccccc3
ACDLabs 10.04O=C(O)c2sc(cc2N(C(=O)C1CCC(C)CC1)C(C)C)c3ccccc3
Name:3-{ISOPROPYL[(TRANS-4-METHYLCYCLOHEXYL)CARBONYL]AMINO}-5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID
ChEMBL: CHEMBL561360
DrugBank: DB08279
ZINC: ZINC000100036573
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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