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BioLiP

PDB CCD ID: 67M
Number of entries in BioLiP: 4
Chemical formula: C37 H47 N5 O13 S
InChI: InChI=1S/C37H47N5O13S/c1-22(2)33(36(47)48)42(56(49,50)30-15-13-28(14-16-30)27-11-8-7-9-12-27)20-29-19-41(40-39-29)17-10-18-51-37-32(38-23(3)43)35(54-26(6)46)34(53-25(5)45)31(55-37)21-52-24(4)44/h7-9,11-16,19,22,31-35,37H,10,17-18,20-21H2,1-6H3,(H,38,43)(H,47,48)/t31-,32-,33-,34-,35-,37-/m1/s1
InChIKey: GRIPTHDAFNBNAB-HTJFLOPLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC(C)C(C(=O)O)N(Cc1cn(nn1)CCCOC2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)S(=O)(=O)c3ccc(cc3)c4ccccc4
OpenEye OEToolkits 2.0.4CC(C)[C@H](C(=O)O)N(Cc1cn(nn1)CCCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)S(=O)(=O)c3ccc(cc3)c4ccccc4
CACTVS 3.385CC(C)[C@@H](N(Cc1cn(CCCO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)nn1)[S](=O)(=O)c3ccc(cc3)c4ccccc4)C(O)=O
ACDLabs 12.01O=C(NC1C(OC(C(C1OC(C)=O)OC(C)=O)COC(C)=O)OCCCn2cc(nn2)CN(S(=O)(=O)c3ccc(cc3)c4ccccc4)C(C(C)C)C(=O)O)C
CACTVS 3.385CC(C)[CH](N(Cc1cn(CCCO[CH]2O[CH](COC(C)=O)[CH](OC(C)=O)[CH](OC(C)=O)[CH]2NC(C)=O)nn1)[S](=O)(=O)c3ccc(cc3)c4ccccc4)C(O)=O
Name:
ZINC: ZINC000584904705
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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