BioLiP

PDB

BioLiP

PDB CCD ID:

A1H1I

Number of entries in BioLiP:

Chemical formula:

C29 H29 Cl2 F N4 O4

InChI:

InChI=1S/C29H29Cl2FN4O4/c1-34-29(38)25(14-20-6-3-2-4-7-20)36(28(37)18-40-27-10-8-22(30)16-24(27)31)12-5-13-39-26-11-9-23(32)15-21(26)17-35(34)19-33/h2-4,6-11,15-16,19,25,33H,5,12-14,17-18H2,1H3/t25-/m0/s1

InChIKey:

NQCXTIOJRFEOCJ-VWLOTQADSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1N(Cc2cc(F)ccc2OCCCN([C@@H](Cc3ccccc3)C1=O)C(=O)COc4ccc(Cl)cc4Cl)C=N
CACTVS 3.385	CN1N(Cc2cc(F)ccc2OCCCN([CH](Cc3ccccc3)C1=O)C(=O)COc4ccc(Cl)cc4Cl)C=N
OpenEye OEToolkits 2.0.7	CN1C(=O)[C@@H](N(CCCOc2ccc(cc2CN1C=N)F)C(=O)COc3ccc(cc3Cl)Cl)Cc4ccccc4
OpenEye OEToolkits 2.0.7	CN1C(=O)C(N(CCCOc2ccc(cc2CN1C=N)F)C(=O)COc3ccc(cc3Cl)Cl)Cc4ccccc4

Name:

(7~{S})-6-[2-[2,4-bis(chloranyl)phenoxy]ethanoyl]-14-fluoranyl-10-(iminomethyl)-9-methyl-7-(phenylmethyl)-2-oxa-6,9,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-one

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).