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BioLiP

PDB CCD ID: MG3
Number of entries in BioLiP: 2
Chemical formula: C36 H44 Cl2 N8 O3 S
InChI: InChI=1S/C36H44Cl2N8O3S/c1-46-31(18-23-20-42-28-10-3-2-9-24(23)28)34(48)44-21-25-26(37)13-14-27(38)32(25)50-35-22(8-7-17-41-35)19-43-29(12-6-16-40)33(47)45-30(36(46)49)11-4-5-15-39/h2-3,7-10,13-14,17,20,29-31,42-43H,4-6,11-12,15-16,18-19,21,39-40H2,1H3,(H,44,48)(H,45,47)/t29-,30-,31-/m0/s1
InChIKey: GBONSZKSVKTWGU-CHQNGUEUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1C(C(=O)NCc2c(ccc(c2Sc3c(cccn3)CNC(C(=O)NC(C1=O)CCCCN)CCCN)Cl)Cl)Cc4c[nH]c5c4cccc5
ACDLabs 12.01Clc1ccc(Cl)c2CNC(=O)C(Cc3c[NH]c4ccccc43)N(C)C(=O)C(CCCCN)NC(=O)C(NCc3cccnc3Sc12)CCCN
OpenEye OEToolkits 2.0.7CN1[C@H](C(=O)NCc2c(ccc(c2Sc3c(cccn3)CN[C@H](C(=O)N[C@H](C1=O)CCCCN)CCCN)Cl)Cl)Cc4c[nH]c5c4cccc5
CACTVS 3.385CN1[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc4c(Cl)ccc(Cl)c4Sc5ncccc5CN[C@@H](CCCN)C(=O)N[C@@H](CCCCN)C1=O
CACTVS 3.385CN1[CH](Cc2c[nH]c3ccccc23)C(=O)NCc4c(Cl)ccc(Cl)c4Sc5ncccc5CN[CH](CCCN)C(=O)N[CH](CCCCN)C1=O
Name:(7S,10S,13S)-10-(4-aminobutyl)-7-(3-aminopropyl)-17,20-dichloro-13-[(1H-indol-3-yl)methyl]-12-methyl-6,7,9,10,12,13,15,16-octahydropyrido[2,3-b][1,5,8,11,14]benzothiatetraazacycloheptadecine-8,11,14(5H)-trione
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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