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BioLiP

PDB CCD ID: SPF
Number of entries in BioLiP: 1
Chemical formula: C32 H44 N7 O20 P3 S
InChI: InChI=1S/C32H44N7O20P3S/c1-31(2)29(32(31,45)30(44)35-8-7-20(40)34-9-10-63-21(41)6-5-16-11-17(53-3)23(42)18(12-16)54-4)58-62(51,52)59-61(49,50)55-13-19-25(57-60(46,47)48)24(43)28(56-19)39-15-38-22-26(33)36-14-37-27(22)39/h5-6,11-12,14-15,19,24-25,28-29,42-43,45H,7-10,13H2,1-4H3,(H,34,40)(H,35,44)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/b6-5+/t19-,24+,25-,28-,29-,32?/m1/s1
InChIKey: HJGDVDUGXUSOGA-ADTMLPBESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1([C@H](C1(C(=O)NCCC(=O)NCCSC(=O)\C=C\c2cc(c(c(c2)OC)O)OC)O)O[P@](=O)(O)O[P@](=O)(O)OC[C@@H]3[C@H]([C@@H]([C@@H](O3)n4cnc5c4ncnc5N)O)OP(=O)(O)O)C
CACTVS 3.341COc1cc(C=CC(=O)SCCNC(=O)CCNC(=O)[C]2(O)[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O[P](O)(O)=O)n4cnc5c(N)ncnc45)C2(C)C)cc(OC)c1O
ACDLabs 10.04O=C(SCCNC(=O)CCNC(=O)C4(O)C(C)(C)C4OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)\C=C\c5cc(OC)c(O)c(OC)c5
OpenEye OEToolkits 1.5.0CC1(C(C1(C(=O)NCCC(=O)NCCSC(=O)C=Cc2cc(c(c(c2)OC)O)OC)O)OP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)OP(=O)(O)O)C
CACTVS 3.341COc1cc(\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@]2(O)[C@H](O[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@@H](O)[C@@H]3O[P](O)(O)=O)n4cnc5c(N)ncnc45)C2(C)C)cc(OC)c1O
Name:SINAPOYL COENZYME A
DrugBank: DB03179
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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