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BioLiP

PDB CCD ID: 223
Number of entries in BioLiP: 8
Chemical formula: C12 H17 N5 O2
InChI: InChI=1S/C12H17N5O2/c13-12-11-10(15-6-16-12)7(1-14-11)2-17-3-8(5-18)9(19)4-17/h1,6,8-9,14,18-19H,2-5H2,(H2,13,15,16)/t8-,9+/m1/s1
InChIKey: HYYXEHQHMXTTFP-BDAKNGLRSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04OCC3CN(Cc2cnc1c2ncnc1N)CC3O
OpenEye OEToolkits 1.5.0c1c(c2c([nH]1)c(ncn2)N)CN3CC(C(C3)O)CO
CACTVS 3.341Nc1ncnc2c(CN3C[CH](O)[CH](CO)C3)c[nH]c12
CACTVS 3.341Nc1ncnc2c(CN3C[C@H](O)[C@@H](CO)C3)c[nH]c12
OpenEye OEToolkits 1.5.0c1c(c2c([nH]1)c(ncn2)N)C[N@@]3C[C@@H]([C@H](C3)O)CO
Name:(3R,4R)-1-[(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)METHYL]-4-(HYDROXYMETHYL)PYRROLIDIN-3-OL;
4'-DEAZA-1'-AZA-2'-DEOXY-1'-(9-METHYLENE)-IMMUCILLIN-A
ZINC: ZINC000038600662
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)(download the PDF file).
  • 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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