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BioLiP

PDB CCD ID: VB6
Number of entries in BioLiP: 1
Chemical formula: C43 H50 N8 O5 S
InChI: InChI=1S/C43H50N8O5S/c1-51-37(23-30-25-47-34-12-3-2-10-32(30)34)40(53)49-26-33-31(27-16-18-28(19-17-27)43(55)56)11-6-15-38(33)57-41-29(9-8-22-46-41)24-48-35(14-7-21-45)39(52)50-36(42(51)54)13-4-5-20-44/h2-3,6,8-12,15-19,22,25,35-37,47-48H,4-5,7,13-14,20-21,23-24,26,44-45H2,1H3,(H,49,53)(H,50,52)(H,55,56)/t35-,36-,37-/m0/s1
InChIKey: NJFUXFYUHIHHOJ-FSEITFBQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc4c(Sc5ncccc5CN[C@@H](CCCN)C(=O)N[C@@H](CCCCN)C1=O)cccc4c6ccc(cc6)C(O)=O
OpenEye OEToolkits 2.0.7CN1C(C(=O)NCc2c(cccc2Sc3c(cccn3)CNC(C(=O)NC(C1=O)CCCCN)CCCN)c4ccc(cc4)C(=O)O)Cc5c[nH]c6c5cccc6
ACDLabs 12.01O=C(O)c1ccc(cc1)c1cccc2Sc3ncccc3CNC(CCCN)C(=O)NC(CCCCN)C(=O)N(C)C(Cc3c[NH]c4ccccc43)C(=O)NCc12
OpenEye OEToolkits 2.0.7CN1[C@H](C(=O)NCc2c(cccc2Sc3c(cccn3)CN[C@H](C(=O)N[C@H](C1=O)CCCCN)CCCN)c4ccc(cc4)C(=O)O)Cc5c[nH]c6c5cccc6
CACTVS 3.385CN1[CH](Cc2c[nH]c3ccccc23)C(=O)NCc4c(Sc5ncccc5CN[CH](CCCN)C(=O)N[CH](CCCCN)C1=O)cccc4c6ccc(cc6)C(O)=O
Name:Zosurabalpin;
4-{(7S,10S,13S)-10-(4-aminobutyl)-7-(3-aminopropyl)-13-[(1H-indol-3-yl)methyl]-12-methyl-8,11,14-trioxo-5,6,7,8,9,10,11,12,13,14,15,16-dodecahydropyrido[2,3-b][1,5,8,11,14]benzothiatetraazacycloheptadecin-17-yl}benzoic acid
ChEMBL: CHEMBL5314563
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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