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BioLiP

PDB CCD ID: N0B
Number of entries in BioLiP: 1
Chemical formula: C25 H36 N7 O10 P
InChI: InChI=1S/C25H36N7O10P/c26-16(3-1-2-6-28-25(36)39-9-15-8-13-4-5-14(15)7-13)24(35)42-43(37,38)40-10-17-19(33)20(34)23(41-17)32-12-31-18-21(27)29-11-30-22(18)32/h4-5,11-17,19-20,23,33-34H,1-3,6-10,26H2,(H,28,36)(H,37,38)(H2,27,29,30)/p-1/t13-,14+,15+,16+,17-,19-,20+,23+/m0/s1
InChIKey: MYIVZOBPRNLOTH-PEZDGLODSA-M
SMILES:
SoftwareSMILES
CACTVS 3.385N[C@H](CCCCNC(=O)OC[C@H]1C[C@@H]2C[C@H]1C=C2)C(=O)O[P](O)(=O)OC[C@@H]3O[C@H]([C@H](O)[C@H]3O)n4cnc5c(N)ncnc45
CACTVS 3.385N[CH](CCCCNC(=O)OC[CH]1C[CH]2C[CH]1C=C2)C(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC(=O)C(CCCCNC(=O)OCC4CC5CC4C=C5)N)O)O)N
ACDLabs 12.01O=C(OCC2CC1C=CC2C1)NCCCCC(N)C(=O)OP([O-])(=O)OCC5OC(n4cnc3c(ncnc34)N)C(O)C5O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]([C@@H](O3)COP(=O)(O)OC(=O)[C@@H](CCCCNC(=O)OC[C@H]4C[C@@H]5C[C@H]4C=C5)N)O)O)N
Name:Adenylated Norbornene
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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