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BioLiP Library

PDB CCD ID: W13
Number of entries in BioLiP: 4
Chemical formula: C23 H22 Cl3 N O3 S
InChI: InChI=1S/C23H22Cl3NO3S/c24-15-3-1-2-4-20(15)31-23-18(28)11-13(12-19(23)29)21-16(25)5-6-17(22(21)26)27-14-7-9-30-10-8-14/h1-6,13-14,27-28H,7-12H2/t13-/m1/s1
InChIKey: CJPAFXZVJQAZMQ-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(c(c1)SC2=C(CC(CC2=O)c3c(ccc(c3Cl)NC4CCOCC4)Cl)O)Cl
CACTVS 3.385OC1=C(Sc2ccccc2Cl)C(=O)C[C@@H](C1)c3c(Cl)ccc(NC4CCOCC4)c3Cl
OpenEye OEToolkits 1.7.6c1ccc(c(c1)SC2=C(C[C@H](CC2=O)c3c(ccc(c3Cl)NC4CCOCC4)Cl)O)Cl
CACTVS 3.385OC1=C(Sc2ccccc2Cl)C(=O)C[CH](C1)c3c(Cl)ccc(NC4CCOCC4)c3Cl
ACDLabs 12.01Clc4ccccc4SC3=C(O)CC(c2c(Cl)c(NC1CCOCC1)ccc2Cl)CC3=O
Name:(5R)-2-[(2-chlorophenyl)sulfanyl]-5-[2,6-dichloro-3-(tetrahydro-2H-pyran-4-ylamino)phenyl]-3-hydroxycyclohex-2-en-1-one
ZINC: ZINC000263620312
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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