BioLiP

PDB

BioLiP

PDB CCD ID:

A1BB8

Number of entries in BioLiP:

Chemical formula:

C47 H69 N13 O6

InChI:

InChI=1S/C47H69N13O6/c1-7-47(3,4)39(61)42(64)59-22-10-9-11-38(59)40(62)51-37(19-14-32-12-17-36(66-6)18-13-32)41(63)56-23-20-34(21-24-56)50-43-52-44(57-25-27-58(28-26-57)46(65)48-8-2)54-45(53-43)60(35-15-16-35)31-33-29-49-55(5)30-33/h12-13,17-18,29-30,34-35,37-38H,7-11,14-16,19-28,31H2,1-6H3,(H,48,65)(H,51,62)(H,50,52,53,54)/t37-,38+/m1/s1

InChIKey:

ADQZIARRQDOKQN-AMAPPZPBSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	CC(C)(CC)C(=O)C(=O)N1CCCCC1C(=O)NC(CCc1ccc(OC)cc1)C(=O)N1CCC(CC1)Nc1nc(nc(n1)N1CCN(CC1)C(=O)NCC)N(Cc1cn(C)nc1)C1CC1
OpenEye OEToolkits 2.0.7	CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)NC(CCc2ccc(cc2)OC)C(=O)N3CCC(CC3)Nc4nc(nc(n4)N(Cc5cnn(c5)C)C6CC6)N7CCN(CC7)C(=O)NCC
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)N3CCC(CC3)Nc4nc(nc(n4)N(Cc5cnn(c5)C)C6CC6)N7CCN(CC7)C(=O)NCC
CACTVS 3.385	CCNC(=O)N1CCN(CC1)c2nc(NC3CCN(CC3)C(=O)[CH](CCc4ccc(OC)cc4)NC(=O)[CH]5CCCCN5C(=O)C(=O)C(C)(C)CC)nc(n2)N(Cc6cnn(C)c6)C7CC7
CACTVS 3.385	CCNC(=O)N1CCN(CC1)c2nc(NC3CCN(CC3)C(=O)[C@@H](CCc4ccc(OC)cc4)NC(=O)[C@@H]5CCCCN5C(=O)C(=O)C(C)(C)CC)nc(n2)N(Cc6cnn(C)c6)C7CC7

Name:

4-[4-{cyclopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}-6-({1-[(2R)-2-{[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]amino}-4-(4-methoxyphenyl)butanoyl]piperidin-4-yl}amino)-1,3,5-triazin-2-yl]-N-ethylpiperazine-1-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).