BioLiP

PDB

BioLiP

PDB CCD ID:

I3Q

Number of entries in BioLiP:

Chemical formula:

C34 H45 N7 O8

InChI:

InChI=1S/C34H45N7O8/c35-12-17-48-18-14-37-33(46)27-11-13-36-29(42)9-10-31(44)41-15-3-7-25(22-41)32(45)40-28(20-26-8-4-16-49-26)34(47)38-21-24-6-2-1-5-23(24)19-30(43)39-27/h1-2,4-6,8-10,16,25,27-28H,3,7,11-15,17-22,35H2,(H,36,42)(H,37,46)(H,38,47)(H,39,43)(H,40,45)/b10-9+/t25-,27+,28+/m1/s1

InChIKey:

VANFPLOBYMMNKK-UHXQFLPPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)CC(=O)N[C@@H](CCNC(=O)/C=C/C(=O)N3CCC[C@H](C3)C(=O)N[C@H](C(=O)NC2)Cc4ccco4)C(=O)NCCOCCN
CACTVS 3.385	NCCOCCNC(=O)[C@@H]1CCNC(=O)\C=C\C(=O)[N@]2CCC[C@H](C2)C(=O)N[C@@H](Cc3occc3)C(=O)NCc4ccccc4CC(=O)N1
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)CC(=O)NC(CCNC(=O)C=CC(=O)N3CCCC(C3)C(=O)NC(C(=O)NC2)Cc4ccco4)C(=O)NCCOCCN
CACTVS 3.385	NCCOCCNC(=O)[CH]1CCNC(=O)C=CC(=O)[N]2CCC[CH](C2)C(=O)N[CH](Cc3occc3)C(=O)NCc4ccccc4CC(=O)N1
ACDLabs 12.01	NCCOCCNC(=O)C1CCNC(=O)C=CC(=O)N2CCCC(C2)C(=O)NC(Cc2ccco2)C(=O)NCc2ccccc2CC(=O)N1

Name:

(4S,7R,11S,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-4-[(furan-2-yl)methyl]-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide;
Macrocyclic Inhibitor JOMBt

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).