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BioLiP

PDB CCD ID: MZD
Number of entries in BioLiP: 1
Chemical formula: C31 H51 N2 O10 P S
InChI: InChI=1S/C31H51N2O10PS/c1-27(2,17-42-44(39,40)41)24(36)25(37)33-10-7-22(35)32-11-12-45-26(38)29(4)9-6-8-28(3)20(29)14-21(34)31-15-18-13-19(23(28)31)43-30(18,5)16-31/h18-21,23-24,34,36H,6-17H2,1-5H3,(H,32,35)(H,33,37)(H2,39,40,41)/t18-,19+,20+,21-,23+,24+,28-,29-,30+,31+/m1/s1
InChIKey: WNJOABVUVJTUCG-HDNPFTGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC12CCCC(C1CC(C34C2C5CC(C3)C(C4)(O5)C)O)(C)C(=O)SCCNC(=O)CCNC(=O)C(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@]34C[C@H]5C[C@H](O[C@@]5(C)C3)[C@@H]24
OpenEye OEToolkits 2.0.7C[C@@]12CCC[C@@]([C@H]1C[C@H]([C@]34[C@H]2[C@@H]5C[C@H](C3)[C@](C4)(O5)C)O)(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O
ACDLabs 12.01C3C15C(C2(CCCC(C)(C2CC1O)C(=O)SCCNC(=O)CCNC(C(C(COP(O)(O)=O)(C)C)O)=O)C)C4OC3(C)C(C4)C5
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]34C[CH]5C[CH](O[C]5(C)C3)[CH]24
Name:S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] (5beta,7alpha,8alpha,10alpha,11alpha,13alpha)-7-hydroxy-11,16-epoxykaurane-18-thioate
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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