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BioLiP

PDB CCD ID: WRL
Number of entries in BioLiP: 2
Chemical formula: C22 H25 Cl2 N3 O4 S
InChI: InChI=1S/C22H25Cl2N3O4S/c1-14(19-5-2-3-8-25-19)26-12-15(13-28)20-6-4-7-21(22(26)29)27(20)32(30,31)18-10-16(23)9-17(24)11-18/h2-3,5,8-11,14-15,20-21,28H,4,6-7,12-13H2,1H3/t14-,15+,20+,21-/m0/s1
InChIKey: UHJFWSJLAJJMIN-RSMHBEIYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H](c1ccccn1)N2C[C@@H]([C@H]3CCC[C@@H](C2=O)N3S(=O)(=O)c4cc(cc(c4)Cl)Cl)CO
OpenEye OEToolkits 2.0.7CC(c1ccccn1)N2CC(C3CCCC(C2=O)N3S(=O)(=O)c4cc(cc(c4)Cl)Cl)CO
CACTVS 3.385C[CH](N1C[CH](CO)[CH]2CCC[CH](N2[S](=O)(=O)c3cc(Cl)cc(Cl)c3)C1=O)c4ccccn4
CACTVS 3.385C[C@H](N1C[C@H](CO)[C@H]2CCC[C@H](N2[S](=O)(=O)c3cc(Cl)cc(Cl)c3)C1=O)c4ccccn4
Name:(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-(hydroxymethyl)-3-[(1~{S})-1-pyridin-2-ylethyl]-3,10-diazabicyclo[4.3.1]decan-2-one
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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