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BioLiP

PDB CCD ID: E
Number of entries in BioLiP: 0
Chemical formula: C30 H28 N5 O9 P
InChI: InChI=1S/C30H28N5O9P/c36-18-9-20(44-19(18)10-43-45(40,41)42)35-12-33-25-29(31-11-32-30(25)35)34-24-23-16-7-6-14-3-1-2-13-4-5-15(22(16)21(13)14)8-17(23)26(37)28(39)27(24)38/h1-8,11-12,18-20,24,26-28,36-39H,9-10H2,(H,31,32,34)(H2,40,41,42)/t18-,19+,20+,24+,26-,27-,28+/m0/s1
InChIKey: PCKWPNBFFBGKTM-CYWHKOSGSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OCC8OC(n2cnc1c(ncnc12)NC5c4c7c3c6c(ccc3cc4C(O)C(O)C5O)cccc6cc7)CC8O
CACTVS 3.341O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(N[C@H]4[C@H](O)[C@H](O)[C@@H](O)c5cc6ccc7cccc8ccc(c45)c6c78)ncnc23
CACTVS 3.341O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(N[CH]4[CH](O)[CH](O)[CH](O)c5cc6ccc7cccc8ccc(c45)c6c78)ncnc23
OpenEye OEToolkits 1.5.0c1cc2ccc3cc4c(c5c3c2c(c1)cc5)[C@H]([C@@H]([C@@H]([C@H]4O)O)O)Nc6c7c(ncn6)n(cn7)[C@H]8C[C@@H]([C@H](O8)COP(=O)(O)O)O
OpenEye OEToolkits 1.5.0c1cc2ccc3cc4c(c5c3c2c(c1)cc5)C(C(C(C4O)O)O)Nc6c7c(ncn6)n(cn7)C8CC(C(O8)COP(=O)(O)O)O
Name:N-((-)-(7S,8R,9S,10R)[7,8,9-TRIHYDROXY-7,8,9,10-TETRA HYDROBENZO[A]PYREN-10-YL])-2'-DEOXY-ADENOSINE-5'-MONOPHOSPHATE
ZINC: ZINC000058632015
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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