SEQ2FUN

BioLiP

PDB CCD ID: MYM
Number of entries in BioLiP: 1
Chemical formula: C31 H51 N2 O9 P S
InChI: InChI=1S/C31H51N2O9PS/c1-19-17-31-11-7-20(19)15-22(31)29(4)9-6-10-30(5,21(29)16-23(31)34)27(38)44-14-13-32-24(35)8-12-33-26(37)25(36)28(2,3)18-42-43(39,40)41/h20-23,25,34,36H,1,6-18H2,2-5H3,(H,32,35)(H,33,37)(H2,39,40,41)/t20-,21-,22-,23+,25-,29+,30+,31+/m0/s1
InChIKey: PHQDCKXVLPNCFQ-HHFPKWFXSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(CNC(CCNC(C(C(COP(O)(O)=O)(C)C)O)=O)=O)SC(=O)C1(C)CCCC4(C)C1CC(O)C32C4CC(/C(C2)=C)CC3
CACTVS 3.385CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCSC(=O)[C]1(C)CCC[C]2(C)[CH]1C[CH](O)[C]34CC[CH](C[CH]23)C(=C)C4
OpenEye OEToolkits 2.0.7C[C@@]12CCC[C@@]([C@H]1C[C@H]([C@]34[C@H]2C[C@H](CC3)C(=C)C4)O)(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O
CACTVS 3.385CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1C[C@@H](O)[C@@]34CC[C@@H](C[C@@H]23)C(=C)C4
OpenEye OEToolkits 2.0.7CC12CCCC(C1CC(C34C2CC(CC3)C(=C)C4)O)(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O
Name:S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] (5beta,7alpha,8alpha,10alpha,12alpha)-7-hydroxyatis-16-ene-18-thioate
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).