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BioLiP

PDB CCD ID: OIY
Number of entries in BioLiP: 12
Chemical formula: C31 H58 N12 O10
InChI: InChI=1S/C31H58N12O10/c32-7-1-4-15(33)10-20(46)37-8-2-5-16(34)11-21(47)38-9-3-6-17(35)12-22(48)40-25-26(49)27(53-30(36)51)19(14-44)52-29(25)43-31-41-23-18(45)13-39-28(50)24(23)42-31/h15-19,23-27,29,44-45,49H,1-14,32-35H2,(H2,36,51)(H,37,46)(H,38,47)(H,39,50)(H,40,48)(H2,41,42,43)/t15-,16-,17-,18+,19+,23+,24-,25+,26-,27-,29+/m0/s1
InChIKey: WUJTXMVGXDQPNN-OTQKCRDJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NCCC[C@H](N)CC(=O)NCCC[C@H](N)CC(=O)NCCC[C@H](N)CC(=O)N[C@@H]1[C@H](O)[C@@H](OC(N)=O)[C@@H](CO)O[C@H]1NC2=N[C@H]3[C@H](N2)[C@H](O)CNC3=O
OpenEye OEToolkits 2.0.7C1[C@H]([C@@H]2[C@@H](C(=O)N1)N=C(N2)N[C@H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO)OC(=O)N)O)NC(=O)C[C@H](CCCNC(=O)C[C@H](CCCNC(=O)C[C@H](CCCN)N)N)N)O
CACTVS 3.385NCCC[CH](N)CC(=O)NCCC[CH](N)CC(=O)NCCC[CH](N)CC(=O)N[CH]1[CH](O)[CH](OC(N)=O)[CH](CO)O[CH]1NC2=N[CH]3[CH](N2)[CH](O)CNC3=O
OpenEye OEToolkits 2.0.7C1C(C2C(C(=O)N1)N=C(N2)NC3C(C(C(C(O3)CO)OC(=O)N)O)NC(=O)CC(CCCNC(=O)CC(CCCNC(=O)CC(CCCN)N)N)N)O
ACDLabs 12.01NCCCC(N)CC(=O)NCCCC(N)CC(=O)NCCCC(N)CC(=O)NC1C(O)C(OC(N)=O)C(CO)OC1NC=1NC2C(N=1)C(=O)NCC2O
Name:Streptothricin D
ChEMBL: CHEMBL4535777
ZINC: ZINC000087520323
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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