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BioLiP

PDB CCD ID: 2L8
Number of entries in BioLiP: 0
Chemical formula: C23 H30 N7 O12 P
InChI: InChI=1S/C23H30N7O12P/c1-11-5-29(22(34)24-20(11)32)18-3-14(31)16(41-18)8-28-7-13(26-27-28)9-39-15-4-19(42-17(15)10-40-43(36,37)38)30-6-12(2)21(33)25-23(30)35/h5-7,14-19,31H,3-4,8-10H2,1-2H3,(H,24,32,34)(H,25,33,35)(H2,36,37,38)/t14-,15-,16+,17+,18+,19+/m0/s1
InChIKey: GCOPBTIRIXNQDW-GRUVHVDGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC1=CN([CH]2C[CH](O)[CH](Cn3cc(CO[CH]4C[CH](O[CH]4CO[P](O)(O)=O)N5C=C(C)C(=O)NC5=O)nn3)O2)C(=O)NC1=O
OpenEye OEToolkits 1.7.0CC1=CN(C(=O)NC1=O)C2CC(C(O2)Cn3cc(nn3)COC4CC(OC4COP(=O)(O)O)N5C=C(C(=O)NC5=O)C)O
CACTVS 3.370CC1=CN([C@H]2C[C@H](O)[C@@H](Cn3cc(CO[C@H]4C[C@@H](O[C@@H]4CO[P](O)(O)=O)N5C=C(C)C(=O)NC5=O)nn3)O2)C(=O)NC1=O
ACDLabs 12.01O=C1C(=CN(C(=O)N1)C2OC(C(O)C2)Cn3nnc(c3)COC5C(OC(N4C(=O)NC(=O)C(=C4)C)C5)COP(=O)(O)O)C
OpenEye OEToolkits 1.7.0CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)Cn3cc(nn3)CO[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O)N5C=C(C(=O)NC5=O)C)O
Name:
ZINC: ZINC000098208199
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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