BioLiP

PDB

BioLiP

PDB CCD ID:

A1BB9

Number of entries in BioLiP:

Chemical formula:

C47 H67 N15 O5

InChI:

InChI=1S/C47H67N15O5/c1-7-46(4,5)38(63)42(66)61-19-9-8-10-36(61)41(65)53-34(16-13-31-11-14-33(67-6)15-12-31)40(64)48-26-32-25-47(32)17-20-59(21-18-47)44-55-43(54-35(24-30(2)3)39-50-28-51-58-39)56-45(57-44)60-22-23-62-37(27-60)49-29-52-62/h11-12,14-15,28-30,32,34-36H,7-10,13,16-27H2,1-6H3,(H,48,64)(H,53,65)(H,50,51,58)(H,54,55,56,57)/t32-,34+,35-,36-/m0/s1

InChIKey:

SCOIQHVFHXASTM-RKKBZCJMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)N[C@H](CCc2ccc(cc2)OC)C(=O)NC[C@@H]3CC34CCN(CC4)c5nc(nc(n5)N6CCn7c(ncn7)C6)N[C@@H](CC(C)C)c8nc[nH]n8
CACTVS 3.385	CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)N[C@H](CCc2ccc(OC)cc2)C(=O)NC[C@@H]3CC34CCN(CC4)c5nc(N[C@@H](CC(C)C)c6n[nH]cn6)nc(n5)N7CCn8ncnc8C7
OpenEye OEToolkits 2.0.7	CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)NC(CCc2ccc(cc2)OC)C(=O)NCC3CC34CCN(CC4)c5nc(nc(n5)N6CCn7c(ncn7)C6)NC(CC(C)C)c8nc[nH]n8
ACDLabs 14.52	CC(C)(CC)C(=O)C(=O)N1CCCCC1C(=O)NC(CCc1ccc(OC)cc1)C(=O)NCC1CC21CCN(CC2)c1nc(nc(n1)N1Cc2ncnn2CC1)NC(CC(C)C)c1nc[NH]n1
CACTVS 3.385	CCC(C)(C)C(=O)C(=O)N1CCCC[CH]1C(=O)N[CH](CCc2ccc(OC)cc2)C(=O)NC[CH]3CC34CCN(CC4)c5nc(N[CH](CC(C)C)c6n[nH]cn6)nc(n5)N7CCn8ncnc8C7

Name:

(2S)-N-[(2R)-1-({[(1R)-6-(4-[(4S)-5,6-dihydro[1,2,4]triazolo[1,5-a]pyrazin-7(8H)-yl]-6-{[(1S)-3-methyl-1-(1H-1,2,4-triazol-3-yl)butyl]amino}-1,3,5-triazin-2-yl)-6-azaspiro[2.5]octan-1-yl]methyl}amino)-4-(4-methoxyphenyl)-1-oxobutan-2-yl]-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxamide

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).