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BioLiP

PDB CCD ID: L70
Number of entries in BioLiP: 1
Chemical formula: C19 H28 Cl2 N4 O2 S2
InChI: InChI=1S/C19H28Cl2N4O2S2/c1-24(2)7-9-29-28-8-5-23-18(26)13-4-3-6-25(12-13)19(27)15-10-14(20)11-16(21)17(15)22/h10-11,13H,3-9,12,22H2,1-2H3,(H,23,26)/t13-/m0/s1
InChIKey: CPSPVIZMUGBZBR-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CN(C)CCSSCCNC(=O)[C@H]1CCCN(C1)C(=O)c2cc(cc(c2N)Cl)Cl
OpenEye OEToolkits 3.1.0.0CN(C)CCSSCCNC(=O)C1CCCN(C1)C(=O)c2cc(cc(c2N)Cl)Cl
CACTVS 3.385CN(C)CCSSCCNC(=O)[CH]1CCCN(C1)C(=O)c2cc(Cl)cc(Cl)c2N
CACTVS 3.385CN(C)CCSSCCNC(=O)[C@H]1CCCN(C1)C(=O)c2cc(Cl)cc(Cl)c2N
Name:(3~{S})-1-[2-azanyl-3,5-bis(chloranyl)phenyl]carbonyl-~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-3-carboxamide
ZINC: ZINC000618008251
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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