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BioLiP

PDB CCD ID: CIO
Number of entries in BioLiP: 4
Chemical formula: C20 H25 N O4
InChI: InChI=1S/C20H25NO4/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23/h6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23)/t14-,20-
InChIKey: CFBUZOUXXHZCFB-OYOVHJISSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COc1ccc(cc1OC2CCCC2)[C]3(CC[CH](CC3)C(O)=O)C#N
ACDLabs 10.04O=C(O)C3CCC(C#N)(c2cc(OC1CCCC1)c(OC)cc2)CC3
OpenEye OEToolkits 1.5.0COc1ccc(cc1OC2CCCC2)C3(CCC(CC3)C(=O)O)C#N
CACTVS 3.341COc1ccc(cc1OC2CCCC2)[C@]3(CC[C@@H](CC3)C(O)=O)C#N
Name:CILOMILAST;
CIS-4-CYANO-4-[3-(CYCLOPENTYLOXY)-4-METHOXYPHENYL]CYCLOHEXANECARBOXYLIC ACID
ChEMBL: CHEMBL511115
DrugBank: DB03849
ZINC: ZINC000100042108
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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