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BioLiP Library

PDB CCD ID: 6PW
Number of entries in BioLiP: 1
Chemical formula: C24 H33 N3 O3
InChI: InChI=1S/C24H33N3O3/c1-16-5-4-6-17-7-8-21(26-22(16)17)27-11-9-20(24(2,3)15-27)23(29)25-18-10-12-30-19(13-18)14-28/h4-8,18-20,28H,9-15H2,1-3H3,(H,25,29)/t18-,19-,20+/m0/s1
InChIKey: OLJFTJILJDDJGV-SLFFLAALSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O4CCC(NC(=O)C1C(C)(C)CN(CC1)c2ccc3c(n2)c(ccc3)C)CC4CO
OpenEye OEToolkits 2.0.4Cc1cccc2c1nc(cc2)N3CCC(C(C3)(C)C)C(=O)NC4CCOC(C4)CO
CACTVS 3.385Cc1cccc2ccc(nc12)N3CC[CH](C(=O)N[CH]4CCO[CH](CO)C4)C(C)(C)C3
OpenEye OEToolkits 2.0.4Cc1cccc2c1nc(cc2)N3CC[C@@H](C(C3)(C)C)C(=O)N[C@H]4CCO[C@@H](C4)CO
CACTVS 3.385Cc1cccc2ccc(nc12)N3CC[C@H](C(=O)N[C@H]4CCO[C@H](CO)C4)C(C)(C)C3
Name:1,5-anhydro-2,3,4-trideoxy-3-{[(4S)-3,3-dimethyl-1-(8-methylquinolin-2-yl)piperidine-4-carbonyl]amino}-D-erythro-hexitol
ChEMBL: CHEMBL3928608
ZINC: ZINC000584904758
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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