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BioLiP

PDB CCD ID: KLX
Number of entries in BioLiP: 1
Chemical formula: C20 H21 Cl O4
InChI: InChI=1S/C20H21ClO4/c21-15-5-4-8-17(12-15)24-13-14-11-18(9-10-19(14)20(22)23)25-16-6-2-1-3-7-16/h1-8,12,14,18-19H,9-11,13H2,(H,22,23)/t14-,18+,19-/m1/s1
InChIKey: IIMAZIDTCFIPHU-MDASCCDHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)[CH]1CC[CH](C[CH]1COc2cccc(Cl)c2)Oc3ccccc3
ACDLabs 12.01Clc1cccc(c1)OCC1CC(Oc2ccccc2)CCC1C(=O)O
OpenEye OEToolkits 2.0.7c1ccc(cc1)O[C@H]2CC[C@H]([C@H](C2)COc3cccc(c3)Cl)C(=O)O
CACTVS 3.385OC(=O)[C@@H]1CC[C@@H](C[C@@H]1COc2cccc(Cl)c2)Oc3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)OC2CCC(C(C2)COc3cccc(c3)Cl)C(=O)O
Name:(1R,2S,4S)-2-[(3-chlorophenoxy)methyl]-4-phenoxycyclohexane-1-carboxylic acid
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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