SEQ2FUN

BioLiP

PDB CCD ID: GRB
Number of entries in BioLiP: 0
Chemical formula: C10 H13 Br N5 O8 P
InChI: InChI=1S/C10H13BrN5O8P/c11-9-13-3-6(14-10(12)15-7(3)19)16(9)8-5(18)4(17)2(24-8)1-23-25(20,21)22/h2,4-5,8,17-18H,1H2,(H2,20,21,22)(H3,12,14,15,19)/t2-,4-,5-,8-/m1/s1
InChIKey: SJLDUTNIPDQOCZ-UMMCILCDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0C(C1C(C(C(O1)n2c3c(nc2Br)C(=O)NC(=N3)N)O)O)OP(=O)(O)O
OpenEye OEToolkits 1.7.0C([C@@H]1[C@H]([C@H]([C@@H](O1)n2c3c(nc2Br)C(=O)NC(=N3)N)O)O)OP(=O)(O)O
CACTVS 3.370NC1=Nc2n([CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)c(Br)nc2C(=O)N1
CACTVS 3.370NC1=Nc2n([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c(Br)nc2C(=O)N1
ACDLabs 12.01O=P(O)(O)OCC3OC(n2c(Br)nc1c2N=C(N)NC1=O)C(O)C3O
Name:8-bromoguanosine 5'-(dihydrogen phosphate)
ZINC: ZINC000013543247
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).