BioLiP

PDB

BioLiP

PDB CCD ID:

ZNF

Number of entries in BioLiP:

Chemical formula:

C20 H28 Cl F N4 O2

InChI:

InChI=1S/C20H28ClFN4O2/c1-13-10-26(11-14(2)24(13)3)20(28)25-8-4-5-15(12-25)19(27)23-16-6-7-17(21)18(22)9-16/h6-7,9,13-15H,4-5,8,10-12H2,1-3H3,(H,23,27)/t13-,14+,15-/m0/s1

InChIKey:

GQUONMSREALCFW-ZNMIVQPWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@@H]1CN(C[C@@H](N1C)C)C(=O)N2CCC[C@@H](C2)C(=O)Nc3ccc(c(c3)F)Cl
OpenEye OEToolkits 2.0.7	CC1CN(CC(N1C)C)C(=O)N2CCCC(C2)C(=O)Nc3ccc(c(c3)F)Cl
CACTVS 3.385	C[C@H]1CN(C[C@@H](C)N1C)C(=O)N2CCC[C@@H](C2)C(=O)Nc3ccc(Cl)c(F)c3
ACDLabs 12.01	CC1CN(CC(C)N1C)C(=O)N1CCCC(C1)C(=O)Nc1ccc(Cl)c(F)c1
CACTVS 3.385	C[CH]1CN(C[CH](C)N1C)C(=O)N2CCC[CH](C2)C(=O)Nc3ccc(Cl)c(F)c3

Name:

(3S)-N-(4-chloro-3-fluorophenyl)-1-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]piperidine-3-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).