BioLiP

PDB

BioLiP

PDB CCD ID:

9K4

Number of entries in BioLiP:

Chemical formula:

C32 H52 F3 N5 O9

InChI:

InChI=1S/C32H52F3N5O9/c1-25(41)37-2-8-44-10-12-46-14-16-48-18-19-49-17-15-47-13-11-45-9-3-38-31(42)24-39-4-6-40(7-5-39)32(43)22-27(36)20-26-21-29(34)30(35)23-28(26)33/h21,23,27H,2-20,22,24,36H2,1H3,(H,37,41)(H,38,42)/t27-/m1/s1

InChIKey:

UFCDLSMAWGWQEO-HHHXNRCGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(=O)NCCOCCOCCOCCOCCOCCOCCNC(=O)CN1CCN(CC1)C(=O)CC(Cc2cc(c(cc2F)F)F)N
OpenEye OEToolkits 2.0.6	CC(=O)NCCOCCOCCOCCOCCOCCOCCNC(=O)CN1CCN(CC1)C(=O)C[C@@H](Cc2cc(c(cc2F)F)F)N
CACTVS 3.385	CC(=O)NCCOCCOCCOCCOCCOCCOCCNC(=O)CN1CCN(CC1)C(=O)C[CH](N)Cc2cc(F)c(F)cc2F
CACTVS 3.385	CC(=O)NCCOCCOCCOCCOCCOCCOCCNC(=O)CN1CCN(CC1)C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F
ACDLabs 12.01	C(Cc1c(cc(c(F)c1)F)F)(N)CC(=O)N2CCN(CC(=O)NCCOCCOCCOCCOCCOCCOCCNC(C)=O)CC2

Name:

2-{4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazin-1-yl}-N-(22-oxo-3,6,9,12,15,18-hexaoxa-21-azatricosan-1-yl)acetamide

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).