SEQ2FUN

BioLiP

PDB CCD ID: VKJ
Number of entries in BioLiP: 0
Chemical formula: C30 H28 N5 O10 P
InChI: InChI=1S/C30H28N5O10P/c36-17-9-19(45-18(17)10-44-46(41,42)43)35-11-31-24-28(35)33-30(34-29(24)40)32-23-22-15-7-6-13-3-1-2-12-4-5-14(21(15)20(12)13)8-16(22)25(37)27(39)26(23)38/h1-8,11,17-19,23,25-27,36-39H,9-10H2,(H2,41,42,43)(H2,32,33,34,40)/t17-,18+,19+,23-,25+,26+,27-/m0/s1
InChIKey: IKLPJCZKMODXAH-KCAXFQNZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc2ccc3cc4c(c5c3c2c(c1)cc5)C(C(C(C4O)O)O)NC6=Nc7c(ncn7C8CC(C(O8)COP(=O)(O)O)O)C(=O)N6
OpenEye OEToolkits 1.9.2c1cc2ccc3cc4c(c5c3c2c(c1)cc5)[C@@H]([C@H]([C@H]([C@@H]4O)O)O)NC6=Nc7c(ncn7[C@H]8C[C@@H]([C@H](O8)COP(=O)(O)O)O)C(=O)N6
CACTVS 3.385O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC(=Nc23)N[C@@H]4[C@@H](O)[C@@H](O)[C@H](O)c5cc6ccc7cccc8ccc(c45)c6c78
ACDLabs 12.01O=P(O)(O)OCC8OC(n7cnc6c7N=C(NC3c2c5c1c4c(ccc1cc2C(O)C(O)C3O)cccc4cc5)NC6=O)CC8O
CACTVS 3.385O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)NC(=Nc23)N[CH]4[CH](O)[CH](O)[CH](O)c5cc6ccc7cccc8ccc(c45)c6c78
Name:2'-deoxy-N-[(7R,8S,9R,10S)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[pqr]tetraphen-10-yl]guanosine 5'-(dihydrogen phosphate)
ZINC: ZINC000263620554
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).