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BioLiP

PDB CCD ID: V71
Number of entries in BioLiP: 0
Chemical formula: C12 H25 F N4 O5
InChI: InChI=1S/C12H25FN4O5/c13-6-5(2-14)21-12(7(17)9(6)19)22-11-4(16)1-3(15)8(18)10(11)20/h3-12,18-20H,1-2,14-17H2/t3-,4+,5-,6+,7-,8+,9+,10-,11-,12-/m1/s1
InChIKey: CRXNRBKQEXVRGM-RMDUJVAESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH](O)[CH]2O)[CH](N)[CH](O)[CH]1F
CACTVS 3.385NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@H]1F
OpenEye OEToolkits 1.9.2C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)F)O)N)O)O)N
OpenEye OEToolkits 1.9.2C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CN)F)O)N)O)O)N
ACDLabs 12.01C1(C(C(O)C(C(CN)O1)F)N)OC2C(C(O)C(N)CC2N)O
Name:(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-alpha-D-galactopyranoside;
(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-alpha-D-galactoside;
(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-D-galactoside;
(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-4-fluoro-galactoside
ZINC: ZINC000584905703
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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