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BioLiP

PDB CCD ID: W31
Number of entries in BioLiP: 4
Chemical formula: C28 H23 Cl3 O4 S
InChI: InChI=1S/C28H23Cl3O4S/c1-16(18-6-3-2-4-7-18)35-26(34)13-17-10-11-20(29)25(12-17)36-28-23(32)14-19(15-24(28)33)27-21(30)8-5-9-22(27)31/h2-12,16,19,32H,13-15H2,1H3/t16-,19-/m0/s1
InChIKey: SGKXXAIIXVXKBG-LPHOPBHVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H](OC(=O)Cc1ccc(Cl)c(SC2=C(O)C[C@@H](CC2=O)c3c(Cl)cccc3Cl)c1)c4ccccc4
OpenEye OEToolkits 1.7.6C[C@@H](c1ccccc1)OC(=O)Cc2ccc(c(c2)SC3=C(C[C@@H](CC3=O)c4c(cccc4Cl)Cl)O)Cl
OpenEye OEToolkits 1.7.6CC(c1ccccc1)OC(=O)Cc2ccc(c(c2)SC3=C(CC(CC3=O)c4c(cccc4Cl)Cl)O)Cl
CACTVS 3.385C[CH](OC(=O)Cc1ccc(Cl)c(SC2=C(O)C[CH](CC2=O)c3c(Cl)cccc3Cl)c1)c4ccccc4
ACDLabs 12.01O=C(OC(c1ccccc1)C)Cc4cc(SC3=C(O)CC(c2c(Cl)cccc2Cl)CC3=O)c(Cl)cc4
Name:(1S)-1-phenylethyl (4-chloro-3-{[(4S)-4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohex-1-en-1-yl]sulfanyl}phenyl)acetate
ZINC: ZINC000263621036
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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