SEQ2FUN

BioLiP

PDB CCD ID: DG8
Number of entries in BioLiP: 0
Chemical formula: C26 H23 N6 O7 P
InChI: InChI=1S/C26H23N6O7P/c27-25-30-23-22(24(34)31-25)29-26(32(23)19-10-17(33)18(39-19)11-38-40(35,36)37)28-16-9-7-14-5-4-12-2-1-3-13-6-8-15(16)21(14)20(12)13/h1-9,17-19,33H,10-11H2,(H,28,29)(H2,35,36,37)(H3,27,30,31,34)/t17-,18+,19+/m0/s1
InChIKey: OMTGOBLIMHUJJK-IPMKNSEASA-N
SMILES:
SoftwareSMILES
CACTVS 3.370NC1=Nc2n([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c(Nc4ccc5ccc6cccc7ccc4c5c67)nc2C(=O)N1
ACDLabs 12.01O=P(O)(O)OCC7OC(n2c(nc1c2N=C(N)NC1=O)Nc6c3c5c4c(cc3)cccc4ccc5cc6)CC7O
OpenEye OEToolkits 1.7.6c1cc2ccc3ccc(c4c3c2c(c1)cc4)Nc5nc6c(n5C7CC(C(O7)COP(=O)(O)O)O)N=C(NC6=O)N
OpenEye OEToolkits 1.7.6c1cc2ccc3ccc(c4c3c2c(c1)cc4)Nc5nc6c(n5[C@H]7C[C@@H]([C@H](O7)COP(=O)(O)O)O)N=C(NC6=O)N
CACTVS 3.370NC1=Nc2n([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)c(Nc4ccc5ccc6cccc7ccc4c5c67)nc2C(=O)N1
Name:2'-deoxy-8-(pyren-1-ylamino)guanosine 5'-(dihydrogen phosphate)
ZINC: ZINC000098208793
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).