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BioLiP

PDB CCD ID: 4NX
Number of entries in BioLiP: 2
Chemical formula: C26 H18 Cl3 N O3
InChI: InChI=1S/C26H18Cl3NO3/c27-17-5-1-15(2-6-17)11-21-24(22-14-30-23-12-19(29)9-10-20(22)23)26(32,33-25(21)31)13-16-3-7-18(28)8-4-16/h1-10,12,14,30,32H,11,13H2/t26-/m1/s1
InChIKey: MLBSWDQJORDIOB-AREMUKBSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(ccc1CC2=C(C(OC2=O)(Cc3ccc(cc3)Cl)O)c4c[nH]c5c4ccc(c5)Cl)Cl
OpenEye OEToolkits 1.9.2c1cc(ccc1CC2=C([C@](OC2=O)(Cc3ccc(cc3)Cl)O)c4c[nH]c5c4ccc(c5)Cl)Cl
CACTVS 3.385O[C]1(Cc2ccc(Cl)cc2)OC(=O)C(=C1c3c[nH]c4cc(Cl)ccc34)Cc5ccc(Cl)cc5
CACTVS 3.385O[C@]1(Cc2ccc(Cl)cc2)OC(=O)C(=C1c3c[nH]c4cc(Cl)ccc34)Cc5ccc(Cl)cc5
ACDLabs 12.01Clc1ccc(cc1)CC2=C(C(OC2=O)(O)Cc3ccc(cc3)Cl)c4cnc5cc(Cl)ccc45
Name:(5R)-3,5-bis(4-chlorobenzyl)-4-(6-chloro-1H-indol-3-yl)-5-hydroxyfuran-2(5H)-one
ChEMBL: CHEMBL4291833
ZINC: ZINC000584904972
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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