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BioLiP

PDB CCD ID: MDE
Number of entries in BioLiP: 1
Chemical formula: C33 H55 N7 O18 P3 S2
InChI: InChI=1S/C33H54N7O18P3S2/c1-4-5-6-8-21(62-16-14-41)9-7-10-24(43)63-15-13-35-23(42)11-12-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h7,10,14,19-22,26-27,31-32,36,44,46H,4-6,8-9,11-13,15-18H2,1-3H3,(H7,34,35,37,38,42,47,48,49,50,51,52,53)/p+1/b10-7+/t21-,22+,26+,27+,31+,32+/m0/s1
InChIKey: IJSMUHMCIYOVMM-UAQBTBCQSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCC[C@@H](C\C=C\C(=O)SCCNC(=O)CCNC(C(=O)C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)[n+]2c[nH]c3c2ncnc3N)O)OP(=O)(O)O)O)SCC=O
OpenEye OEToolkits 1.5.0CCCCCC(CC=CC(=O)SCCNC(=O)CCNC(C(=O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)[n+]2c[nH]c3c2ncnc3N)O)OP(=O)(O)O)O)SCC=O
CACTVS 3.341CCCCC[CH](CC=CC(=O)SCCNC(=O)CCN[CH](O)C(=O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)[n+]2c[nH]c3c(N)ncnc23)SCC=O
CACTVS 3.341CCCCC[C@@H](C/C=C/C(=O)SCCNC(=O)CCN[C@H](O)C(=O)C(C)(C)CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)[n+]2c[nH]c3c(N)ncnc23)SCC=O
ACDLabs 10.04O=CCSC(CCCCC)C/C=C/C(=O)SCCNC(=O)CCNC(O)C(=O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC([n+]2cnc1c2ncnc1N)C(O)C3OP(=O)(O)O
Name:5-MERCAPTOETHANOL-2-DECENOYL-COENZYME A
DrugBank: DB03698
ZINC: ZINC000195849543
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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