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BioLiP

PDB CCD ID: BGI
Number of entries in BioLiP: 8
Chemical formula: C20 H25 N5 O10
InChI: InChI=1S/C20H25N5O10/c1-7(13(28)9-3-2-8(26)6-22-9)11(21)17(31)24-12(19(32)33)16-14(29)15(30)18(35-16)25-5-4-10(27)23-20(25)34/h2-7,11-16,18,26,28-30H,21H2,1H3,(H,24,31)(H,32,33)(H,23,27,34)/t7-,11-,12-,13-,14-,15+,16+,18+/m0/s1
InChIKey: WWJFFVUVFNBJTN-VHDFTHOZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]([CH](N)C(=O)N[CH]([CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=O)NC2=O)C(O)=O)[CH](O)c3ccc(O)cn3
CACTVS 3.385C[C@@H]([C@H](N)C(=O)N[C@@H]([C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=O)C(O)=O)[C@H](O)c3ccc(O)cn3
ACDLabs 12.01Oc1ccc(nc1)C(O)C(C)C(N)C(=O)NC(C1OC(N2C=CC(=O)NC2=O)C(O)C1O)C(=O)O
OpenEye OEToolkits 2.0.7CC(C(c1ccc(cn1)O)O)C(C(=O)NC(C2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)N
OpenEye OEToolkits 2.0.7C[C@H]([C@@H](c1ccc(cn1)O)O)[C@@H](C(=O)N[C@@H]([C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)N
Name:(2S)-{[(2S,3S,4S)-2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanoyl]amino}[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid (non-preferred name);
Nikkomycin Z
ChEMBL: CHEMBL35306
DrugBank: DB12939
ZINC: ZINC000029246385
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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