BioLiP

PDB

BioLiP

PDB CCD ID:

YAX

Number of entries in BioLiP:

Chemical formula:

C47 H51 Cl N10 O4 S

InChI:

InChI=1S/C47H51ClN10O4S/c1-27-28(2)63-47-43(27)44(30-8-12-33(48)13-9-30)53-40(46-57-56-29(3)58(46)47)24-41(59)50-18-19-61-20-21-62-36-16-17-38-39(23-36)55-45(54-38)31-10-14-34(15-11-31)52-42(60)26-49-25-35-22-32-6-4-5-7-37(32)51-35/h4-9,12-13,16-17,22-23,31,34,40,49,51H,10-11,14-15,18-21,24-26H2,1-3H3,(H,50,59)(H,52,60)(H,54,55)/t31-,34+,40-/m0/s1

InChIKey:

GGDKOCFPPROLJG-HVSRTJLWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)NCCOCCOc4ccc5c(c4)[nH]c(n5)C6CCC(CC6)NC(=O)CNCc7cc8ccccc8[nH]7)c9ccc(cc9)Cl)C
CACTVS 3.385	Cc1sc2n3c(C)nnc3[CH](CC(=O)NCCOCCOc4ccc5nc([nH]c5c4)[CH]6CC[CH](CC6)NC(=O)CNCc7[nH]c8ccccc8c7)N=C(c9ccc(Cl)cc9)c2c1C
CACTVS 3.385	Cc1sc2n3c(C)nnc3[C@H](CC(=O)NCCOCCOc4ccc5nc([nH]c5c4)[C@@H]6CC[C@@H](CC6)NC(=O)CNCc7[nH]c8ccccc8c7)N=C(c9ccc(Cl)cc9)c2c1C
OpenEye OEToolkits 2.0.7	Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)NCCOCCOc4ccc5c(c4)[nH]c(n5)C6CCC(CC6)NC(=O)CNCc7cc8ccccc8[nH]7)c9ccc(cc9)Cl)C

Name:

2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]-~{N}-[2-[2-[[2-[4-[2-(1~{H}-indol-2-ylmethylamino)ethanoylamino]cyclohexyl]-3~{H}-benzimidazol-5-yl]oxy]ethoxy]ethyl]ethanamide

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).