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BioLiP

PDB CCD ID: J5L
Number of entries in BioLiP: 2
Chemical formula: C32 H43 N5 O10 S
InChI: InChI=1S/C32H43N5O10S/c1-19(2)14-37(48(41,42)21-10-11-22-25(13-21)46-31(34-4)35-22)15-24(38)23(12-20-8-6-5-7-9-20)36-32(40)47-27-17-45-30-29(27)26(16-44-30)43-18-28(39)33-3/h5-11,13,19,23-24,26-27,29-30,38H,12,14-18H2,1-4H3,(H,33,39)(H,34,35)(H,36,40)/t23-,24+,26-,27-,29-,30+/m0/s1
InChIKey: QSRBYIILHLAKAT-VYOLJQCBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)CO[CH]1CO[CH]2OC[CH](OC(=O)N[CH](Cc3ccccc3)[CH](O)CN(CC(C)C)[S](=O)(=O)c4ccc5NC(Oc5c4)=NC)[CH]12
OpenEye OEToolkits 1.7.6CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2[C@H](CO3)OCC(=O)NC)O)S(=O)(=O)c4ccc5c(c4)O/C(=N\C)/N5
OpenEye OEToolkits 1.7.6CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2C(CO3)OCC(=O)NC)O)S(=O)(=O)c4ccc5c(c4)OC(=NC)N5
CACTVS 3.385CNC(=O)CO[C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)[S](=O)(=O)c4ccc5NC(Oc5c4)=NC)[C@H]12
ACDLabs 12.01O=S(=O)(c2cc1O\C(=N/C)Nc1cc2)N(CC(C)C)CC(O)C(NC(=O)OC3C4C(OCC(=O)NC)COC4OC3)Cc5ccccc5
Name:
ChEMBL: CHEMBL3426611
ZINC: ZINC000230458901
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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