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BioLiP

PDB CCD ID: LYX
Number of entries in BioLiP: 0
Chemical formula: C30 H52 N9 O19 P3 S
InChI: InChI=1S/C30H52N9O19P3S/c1-16(26(43)34-8-5-4-6-17(31)29(45)46)62-11-10-33-19(40)7-9-35-27(44)23(42)30(2,3)13-55-61(52,53)58-60(50,51)54-12-18-22(57-59(47,48)49)21(41)28(56-18)39-15-38-20-24(32)36-14-37-25(20)39/h14-18,21-23,28,41-42H,4-13,31H2,1-3H3,(H,33,40)(H,34,43)(H,35,44)(H,45,46)(H,50,51)(H,52,53)(H2,32,36,37)(H2,47,48,49)/t16-,17-,18+,21+,22+,23-,28+/m0/s1
InChIKey: RFJAZFUCRKBHCW-NFOKXICTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)NCCCC[C@@H](C(=O)O)N)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
CACTVS 3.341C[CH](SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)C(=O)NCCCC[CH](N)C(O)=O
CACTVS 3.341C[C@H](SCCNC(=O)CCNC(=O)[C@H](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)n2cnc3c(N)ncnc23)C(=O)NCCCC[C@H](N)C(O)=O
OpenEye OEToolkits 1.5.0CC(C(=O)NCCCCC(C(=O)O)N)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
ACDLabs 10.04O=C(O)C(N)CCCCNC(=O)C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C
Name:N''-(2-COENZYME A)-PROPANOYL-LYSINE
ZINC: ZINC000263620966
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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