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BioLiP

PDB CCD ID: 1D4
Number of entries in BioLiP: 2
Chemical formula: C21 H41 N O3
InChI: InChI=1S/C21H41NO3/c1-17-16-19(22(2)3)20(23)21(24-17)25-18-14-12-10-8-6-4-5-7-9-11-13-15-18/h17-21,23H,4-16H2,1-3H3/t17-,19+,20-,21+/m1/s1
InChIKey: LWQXCAWVTFBYID-PMXSJFBMSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O(C1CCCCCCCCCCCC1)C2OC(CC(N(C)C)C2O)C
CACTVS 3.352C[C@@H]1C[C@@H]([C@@H](O)[C@@H](O1)OC2CCCCCCCCCCCC2)N(C)C
OpenEye OEToolkits 1.6.1C[C@@H]1C[C@@H]([C@H]([C@@H](O1)OC2CCCCCCCCCCCC2)O)N(C)C
OpenEye OEToolkits 1.6.1CC1CC(C(C(O1)OC2CCCCCCCCCCCC2)O)N(C)C
CACTVS 3.352C[CH]1C[CH]([CH](O)[CH](O1)OC2CCCCCCCCCCCC2)N(C)C
Name:CYCLOTRIDECYL 3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-XYLO-HEXOPYRANOSIDE
ZINC: ZINC000058660870
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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