SEQ2FUN

BioLiP

PDB CCD ID: DYN
Number of entries in BioLiP: 2
Chemical formula: C30 H47 N10 O17 P3
InChI: InChI=1S/C30H47N10O17P3/c1-50-25-24(57-59(46,47)52-7-3-2-5-41)20(55-29(25)40-16-36-23-27(40)37-30(32)38-28(23)43)14-54-60(48,49)56-19-12-39(10-17-9-33-22-21(17)34-15-35-26(22)31)11-18(19)13-53-58(44,45)51-8-4-6-42/h9,15-16,18-20,24-25,29,33,41-42H,2-8,10-14H2,1H3,(H,44,45)(H,46,47)(H,48,49)(H2,31,34,35)(H3,32,37,38,43)/t18-,19+,20-,24-,25-,29-/m1/s1
InChIKey: QYBAOMLZOZKJGY-BLRDUOQJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CO[CH]1[CH](O[P](O)(=O)OCCCCO)[CH](CO[P](O)(=O)O[CH]2CN(C[CH]2CO[P](O)(=O)OCCCO)Cc3c[nH]c4c(N)ncnc34)O[CH]1n5cnc6C(=O)NC(=Nc56)N
OpenEye OEToolkits 1.7.0COC1C(C(OC1n2cnc3c2N=C(NC3=O)N)COP(=O)(O)OC4CN(CC4COP(=O)(O)OCCCO)Cc5c[nH]c6c5ncnc6N)OP(=O)(O)OCCCCO
CACTVS 3.352CO[C@@H]1[C@H](O[P](O)(=O)OCCCCO)[C@@H](CO[P](O)(=O)O[C@H]2CN(C[C@@H]2CO[P](O)(=O)OCCCO)Cc3c[nH]c4c(N)ncnc34)O[C@H]1n5cnc6C(=O)NC(=Nc56)N
OpenEye OEToolkits 1.7.0CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2N=C(NC3=O)N)CO[P@](=O)(O)O[C@H]4C[N@@](C[C@@H]4CO[P@@](=O)(O)OCCCO)Cc5c[nH]c6c5ncnc6N)O[P@](=O)(O)OCCCCO
ACDLabs 11.02O=P(OCCCO)(O)OCC6CN(Cc2c1ncnc(N)c1nc2)CC6OP(=O)(O)OCC5OC(n4cnc3c4N=C(N)NC3=O)C(OC)C5OP(=O)(OCCCCO)O
Name:
ZINC: ZINC000198010166
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).