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BioLiP Library

PDB CCD ID: C61
Number of entries in BioLiP: 2
Chemical formula: C27 H48 N2 O5
InChI: InChI=1S/C27H48N2O5/c1-7-8-12-29-27(31)20(4)15-24(30)23(28)18-22(19(2)3)16-21-10-11-25(33-6)26(17-21)34-14-9-13-32-5/h10-11,17,19-20,22-24,30H,7-9,12-16,18,28H2,1-6H3,(H,29,31)/t20-,22+,23+,24+/m1/s1
InChIKey: HMXUWQWZWZLSAO-KAMZKSLDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCNC(=O)C(C)CC(C(CC(Cc1ccc(c(c1)OCCCOC)OC)C(C)C)N)O
ACDLabs 10.04O=C(NCCCC)C(C)CC(O)C(N)CC(C(C)C)Cc1cc(OCCCOC)c(OC)cc1
CACTVS 3.341CCCCNC(=O)[CH](C)C[CH](O)[CH](N)C[CH](Cc1ccc(OC)c(OCCCOC)c1)C(C)C
OpenEye OEToolkits 1.5.0CCCCNC(=O)[C@H](C)C[C@@H]([C@H](C[C@H](Cc1ccc(c(c1)OCCCOC)OC)C(C)C)N)O
CACTVS 3.341CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C
Name:(2R,4S,5S,7S)-5-AMINO-N-BUTYL-4-HYDROXY-7-[4-METHOXY-3-(3-METHOXYPROPOXY)BENZYL]-2,8-DIMETHYLNONANAMIDE
ChEMBL: CHEMBL562634
ZINC: ZINC000004393139
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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