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BioLiP

PDB CCD ID: Q73
Number of entries in BioLiP: 1
Chemical formula: C28 H46 N2 O5
InChI: InChI=1S/C28H46N2O5/c1-6-8-26-21(5)25(32)17-27(35-26)24(30)10-7-9-18(2)13-20(4)14-19(3)11-12-23(31)15-22(29)16-28(33)34/h6-12,14,20-27,31-32H,13,15-17,29-30H2,1-5H3,(H,33,34)/b8-6+,10-7+,12-11+,18-9+,19-14-/t20-,21+,22+,23+,24+,25-,26+,27+/m1/s1
InChIKey: ZMTRMZNTBHTQBT-XQYVQVJZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C/C=C/[C@H]1[C@H]([C@@H](C[C@H](O1)[C@H](/C=C/C=C(\C)/C[C@@H](C)/C=C(/C)\C=C\[C@@H](C[C@@H](CC(=O)O)N)O)N)O)C
CACTVS 3.385C/C=C/[C@@H]1O[C@@H](C[C@@H](O)[C@@H]1C)[C@@H](N)\C=C\C=C(C)\C[C@@H](C)\C=C(C)/C=C/[C@H](O)C[C@H](N)CC(O)=O
OpenEye OEToolkits 2.0.7CC=CC1C(C(CC(O1)C(C=CC=C(C)CC(C)C=C(C)C=CC(CC(CC(=O)O)N)O)N)O)C
CACTVS 3.385CC=C[CH]1O[CH](C[CH](O)[CH]1C)[CH](N)C=CC=C(C)C[CH](C)C=C(C)C=C[CH](O)C[CH](N)CC(O)=O
Name:(3~{S},5~{R},6~{E},8~{Z},10~{R},12~{E},14~{E},16~{S})-3,16-bis(azanyl)-8,10,12-trimethyl-16-[(2~{S},4~{R},5~{S},6~{S})-5-methyl-4-oxidanyl-6-[(~{E})-prop-1-enyl]oxan-2-yl]-5-oxidanyl-hexadeca-6,8,12,14-tetraenoic acid
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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