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BioLiP

PDB CCD ID: L95
Number of entries in BioLiP: 2
Chemical formula: C32 H55 N O7
InChI: InChI=1S/C32H55NO7/c1-9-10-11-22(5)31(40-32(33)38)25(8)30(37)24(7)17-19(2)16-23(6)29(36)21(4)12-14-26(34)18-27-20(3)13-15-28(35)39-27/h10-12,14,16,20-27,29-31,34,36-37H,9,13,15,17-18H2,1-8H3,(H2,33,38)/b11-10-,14-12-,19-16-/t20-,21+,22+,23+,24+,25+,26-,27+,29+,30-,31+/m1/s1
InChIKey: XRDTVASNFUHSII-UZNMEARNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC=CC(C)C(C(C)C(C(C)CC(=CC(C)C(C(C)C=CC(CC1C(CCC(=O)O1)C)O)O)C)O)OC(=O)N
OpenEye OEToolkits 2.0.7CC/C=C\[C@H](C)[C@@H]([C@@H](C)[C@@H]([C@@H](C)C/C(=C\[C@H](C)[C@H]([C@@H](C)/C=C\[C@H](C[C@H]1[C@@H](CCC(=O)O1)C)O)O)/C)O)OC(=O)N
CACTVS 3.385CC\C=C/[C@H](C)[C@H](OC(N)=O)[C@@H](C)[C@H](O)[C@@H](C)C\C(C)=C/[C@H](C)[C@@H](O)[C@@H](C)\C=C/[C@@H](O)C[C@@H]1OC(=O)CC[C@H]1C
CACTVS 3.385CCC=C[CH](C)[CH](OC(N)=O)[CH](C)[CH](O)[CH](C)CC(C)=C[CH](C)[CH](O)[CH](C)C=C[CH](O)C[CH]1OC(=O)CC[CH]1C
Name:[(3~{Z},5~{S},6~{S},7~{S},8~{R},9~{S},11~{Z},13~{S},14~{S},15~{S},16~{Z},18~{S})-5,7,9,11,13,15-hexamethyl-19-[(2~{S},3~{R})-3-methyl-6-oxidanylidene-oxan-2-yl]-8,14,18-tris(oxidanyl)nonadeca-3,11,16-trien-6-yl] carbamate
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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