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BioLiP

PDB CCD ID: CI3
Number of entries in BioLiP: 4
Chemical formula: C23 H24 Cl N O4
InChI: InChI=1S/C23H24ClNO4/c24-19-9-7-17(8-10-19)14-23(21(27)13-20(26)22(28)29)11-4-12-25(16-23)15-18-5-2-1-3-6-18/h1-3,5-10,13,26H,4,11-12,14-16H2,(H,28,29)/b20-13-/t23-/m0/s1
InChIKey: KBXVCUKTDOSDRY-BXDIUNCMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)C(O)=CC(=O)[C]1(CCCN(Cc2ccccc2)C1)Cc3ccc(Cl)cc3
OpenEye OEToolkits 1.9.2c1ccc(cc1)CN2CCC[C@@](C2)(Cc3ccc(cc3)Cl)C(=O)/C=C(/C(=O)O)\O
ACDLabs 12.01O=C(O)C(\O)=C\C(=O)C2(CCCN(Cc1ccccc1)C2)Cc3ccc(Cl)cc3
CACTVS 3.385OC(=O)C(/O)=C/C(=O)[C@@]1(CCCN(Cc2ccccc2)C1)Cc3ccc(Cl)cc3
OpenEye OEToolkits 1.9.2c1ccc(cc1)CN2CCCC(C2)(Cc3ccc(cc3)Cl)C(=O)C=C(C(=O)O)O
Name:(2Z)-4-[(3S)-1-benzyl-3-(4-chlorobenzyl)piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid
ZINC: ZINC000101510057
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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