SEQ2FUN

BioLiP

PDB CCD ID: HHJ
Number of entries in BioLiP: 2
Chemical formula: C21 H23 N7 O6
InChI: InChI=1S/C21H23N7O6/c22-20-26-17-14(18(31)27-20)25-9-28(17)19-16(30)15(29)13(34-19)8-33-21(32)23-6-5-10-7-24-12-4-2-1-3-11(10)12/h1-4,7,9,13,15-16,19,24,29-30H,5-6,8H2,(H,23,32)(H3,22,26,27,31)/t13-,15-,16-,19-/m1/s1
InChIKey: WKHCFGWBMMFLHU-NVQRDWNXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC1=NC(=O)c2ncn([C@@H]3O[C@H](COC(=O)NCCc4c[nH]c5ccccc45)[C@@H](O)[C@H]3O)c2N1
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c(c[nH]2)CCNC(=O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4NC(=NC5=O)N)O)O
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c(c[nH]2)CCNC(=O)OCC3C(C(C(O3)n4cnc5c4NC(=NC5=O)N)O)O
ACDLabs 12.01O=C5N=C(N)Nc1c5ncn1C2OC(C(O)C2O)COC(=O)NCCc4c3ccccc3nc4
CACTVS 3.385NC1=NC(=O)c2ncn([CH]3O[CH](COC(=O)NCCc4c[nH]c5ccccc45)[CH](O)[CH]3O)c2N1
Name:5'-O-{[2-(1H-indol-3-yl)ethyl]carbamoyl}guanosine
ChEMBL: CHEMBL1934757
ZINC: ZINC000082158125
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).