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BioLiP

PDB CCD ID: WFM
Number of entries in BioLiP: 1
Chemical formula: C22 H21 Br N6 O4
InChI: InChI=1S/C22H21BrN6O4/c23-13-7-10-1-2-11(8-14(10)28-19(13)25)32-15-3-5-22(31)16(30)21(33-17(15)22)29-6-4-12-18(24)26-9-27-20(12)29/h1-2,4,6-9,15-17,21,30-31H,3,5H2,(H2,25,28)(H2,24,26,27)/t15-,16-,17+,21+,22-/m0/s1
InChIKey: ZFKJNZBRQKSTDZ-OKLJIELZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc2c1cc(c(n2)N)Br)OC3CCC4(C3OC(C4O)n5ccc6c5ncnc6N)O
CACTVS 3.385Nc1nc2cc(O[CH]3CC[C]4(O)[CH](O)[CH](O[CH]34)n5ccc6c(N)ncnc56)ccc2cc1Br
OpenEye OEToolkits 2.0.7c1cc(cc2c1cc(c(n2)N)Br)O[C@H]3CC[C@]4([C@@H]3O[C@H]([C@@H]4O)n5ccc6c5ncnc6N)O
ACDLabs 12.01n6c5c(ccc(OC2C1OC(C(O)C1(CC2)O)n4c3ncnc(c3cc4)N)c5)cc(c6N)Br
CACTVS 3.385Nc1nc2cc(O[C@H]3CC[C@]4(O)[C@@H](O)[C@@H](O[C@H]34)n5ccc6c(N)ncnc56)ccc2cc1Br
Name:(2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)oxy]-2-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)hexahydro-3aH-cyclopenta[b]furan-3,3a-diol
ChEMBL: CHEMBL4867267
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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