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BioLiP

PDB CCD ID: 4LB
Number of entries in BioLiP: 2
Chemical formula: C16 H20 Cl N O4
InChI: InChI=1S/C16H20ClNO4/c17-14-4-2-1-3-13(14)10-22-16(21)18-9-11-5-7-12(8-6-11)15(19)20/h1-4,11-12H,5-10H2,(H,18,21)(H,19,20)/t11-,12-
InChIKey: QQCVEOBSORPHSZ-HAQNSBGRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)[CH]1CC[CH](CC1)CNC(=O)OCc2ccccc2Cl
ACDLabs 12.01c2ccc(c(COC(=O)NCC1CCC(CC1)C(O)=O)c2)Cl
OpenEye OEToolkits 1.9.2c1ccc(c(c1)COC(=O)NCC2CCC(CC2)C(=O)O)Cl
CACTVS 3.385OC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)OCc2ccccc2Cl
Name:trans-4-[({[(2-chlorobenzyl)oxy]carbonyl}amino)methyl]cyclohexanecarboxylic 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)(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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