BioLiP

PDB

BioLiP

PDB CCD ID:

A1L8Z

Number of entries in BioLiP:

Chemical formula:

C31 H33 F2 N3 O3

InChI:

InChI=1S/C31H33F2N3O3/c32-28-18-24(6-7-25(28)19-30(37)34-21-22-4-2-1-3-5-22)23-8-10-26(11-9-23)39-17-16-35-12-14-36(15-13-35)31(38)27-20-29(27)33/h1-11,18,27,29H,12-17,19-21H2,(H,34,37)/t27-,29-/m0/s1

InChIKey:

QTHCUQVFHXICRM-YTMVLYRLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CNC(=O)Cc2ccc(cc2F)c3ccc(cc3)OCCN4CCN(CC4)C(=O)C5CC5F
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CNC(=O)Cc2ccc(cc2F)c3ccc(cc3)OCCN4CCN(CC4)C(=O)[C@H]5C[C@@H]5F
CACTVS 3.385	F[C@H]1C[C@@H]1C(=O)N2CCN(CCOc3ccc(cc3)c4ccc(CC(=O)NCc5ccccc5)c(F)c4)CC2
CACTVS 3.385	F[CH]1C[CH]1C(=O)N2CCN(CCOc3ccc(cc3)c4ccc(CC(=O)NCc5ccccc5)c(F)c4)CC2

Name:

2-[2-fluoranyl-4-[4-[2-[4-[(1~{R},2~{S})-2-fluoranylcyclopropyl]carbonylpiperazin-1-yl]ethoxy]phenyl]phenyl]-~{N}-(phenylmethyl)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).