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BioLiP Library

PDB CCD ID: 1O6
Number of entries in BioLiP: 2
Chemical formula: C24 H29 N O4
InChI: InChI=1S/C24H29NO4/c1-16(2)25(23(26)18-11-9-17(3)10-12-18)22-14-13-20(15-21(22)24(27)28)29-19-7-5-4-6-8-19/h4-8,13-18H,9-12H2,1-3H3,(H,27,28)/t17-,18-
InChIKey: ICLINNCKFPTXOX-IYARVYRRSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(N(c2ccc(Oc1ccccc1)cc2C(=O)O)C(C)C)C3CCC(C)CC3
OpenEye OEToolkits 1.7.6CC1CCC(CC1)C(=O)N(c2ccc(cc2C(=O)O)Oc3ccccc3)C(C)C
CACTVS 3.370CC(C)N(C(=O)[C@H]1CC[C@H](C)CC1)c2ccc(Oc3ccccc3)cc2C(O)=O
CACTVS 3.370CC(C)N(C(=O)[CH]1CC[CH](C)CC1)c2ccc(Oc3ccccc3)cc2C(O)=O
Name:2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}-5-phenoxybenzoic acid
ChEMBL: CHEMBL3091997
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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