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BioLiP

PDB CCD ID: 5D6
Number of entries in BioLiP: 0
Chemical formula: C25 H37 N3 O10
InChI: InChI=1S/C25H37N3O10/c1-12(10-13-6-8-14(9-7-13)27(2)3)23(33)26-16-17(28(4)5)21-22(19(32)18(16)31)38-25(37-21)36-20(24(34)35)15(30)11-29/h6-10,15-22,25,29-32H,11H2,1-5H3,(H,26,33)(H,34,35)/b12-10+/t15-,16-,17+,18-,19+,20-,21-,22+,25+/m0/s1
InChIKey: LPVLOXICDYAAJH-LWTHLLSHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C)[C@@H]1[C@H](NC(=O)\C(C)=C\c2ccc(cc2)N(C)C)[C@H](O)[C@@H](O)[C@H]3O[C@@H](O[C@@H]13)O[C@@H]([C@@H](O)CO)C(O)=O
OpenEye OEToolkits 1.9.2CC(=Cc1ccc(cc1)N(C)C)C(=O)NC2C(C3C(C(C2O)O)OC(O3)OC(C(CO)O)C(=O)O)N(C)C
OpenEye OEToolkits 1.9.2C/C(=C\c1ccc(cc1)N(C)C)/C(=O)N[C@H]2[C@H]([C@H]3[C@@H]([C@@H]([C@H]2O)O)O[C@@H](O3)O[C@@H]([C@H](CO)O)C(=O)O)N(C)C
ACDLabs 12.01O1C(OC3C1C(C(C(NC(=O)C(=[C@H]c2ccc(cc2)N(C)C)C)C3N(C)C)O)O)OC(C(O)CO)C(=O)O
CACTVS 3.385CN(C)[CH]1[CH](NC(=O)C(C)=Cc2ccc(cc2)N(C)C)[CH](O)[CH](O)[CH]3O[CH](O[CH]13)O[CH]([CH](O)CO)C(O)=O
Name:orthoformimycin
ZINC: ZINC000169308269
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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