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BioLiP

PDB CCD ID: L7L
Number of entries in BioLiP: 1
Chemical formula: C19 H27 Cl2 N3 O3 S2
InChI: InChI=1S/C19H27Cl2N3O3S2/c1-23(2)7-9-29-28-8-5-22-18(26)13-4-3-6-24(12-13)19(27)14-10-15(20)17(25)16(21)11-14/h10-11,13,25H,3-9,12H2,1-2H3,(H,22,26)/t13-/m0/s1
InChIKey: UKBAKSHRJHOHKZ-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C)CCSSCCNC(=O)[CH]1CCCN(C1)C(=O)c2cc(Cl)c(O)c(Cl)c2
CACTVS 3.385CN(C)CCSSCCNC(=O)[C@H]1CCCN(C1)C(=O)c2cc(Cl)c(O)c(Cl)c2
OpenEye OEToolkits 3.1.0.0CN(C)CCSSCCNC(=O)C1CCCN(C1)C(=O)c2cc(c(c(c2)Cl)O)Cl
OpenEye OEToolkits 3.1.0.0CN(C)CCSSCCNC(=O)[C@H]1CCCN(C1)C(=O)c2cc(c(c(c2)Cl)O)Cl
Name:(3~{S})-1-[3,5-bis(chloranyl)-4-oxidanyl-phenyl]carbonyl-~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-3-carboxamide
ZINC: ZINC000618009233
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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