BioLiP

PDB

BioLiP

PDB CCD ID:

310

Number of entries in BioLiP:

Chemical formula:

C27 H23 Cl N4 O3

InChI:

InChI=1S/C27H23ClN4O3/c1-17(33)18-6-10-20(11-7-18)35-21-12-8-19(9-13-21)24-14-15-25(22-4-2-3-5-23(22)28)32(24)16-26(34)31-27(29)30/h2-15H,16H2,1H3,(H4,29,30,31,34)

InChIKey:

MIEKBLPHNQZVQQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	[H]N=C(N)NC(=O)Cn1c(ccc1c2ccccc2Cl)c3ccc(cc3)Oc4ccc(cc4)C(=O)C
OpenEye OEToolkits 1.5.0	[H]/N=C(\N)/NC(=O)Cn1c(ccc1c2ccccc2Cl)c3ccc(cc3)Oc4ccc(cc4)C(=O)C
CACTVS 3.341	CC(=O)c1ccc(Oc2ccc(cc2)c3ccc(n3CC(=O)NC(N)=N)c4ccccc4Cl)cc1
ACDLabs 10.04	O=C(NC(=[N@H])N)Cn2c(ccc2c1ccccc1Cl)c4ccc(Oc3ccc(C(=O)C)cc3)cc4

Name:

N-carbamimidoyl-2-[2-(2-chlorophenyl)-5-[4-(4-ethanoylphenoxy)phenyl]pyrrol-1-yl]ethanamide

ChEMBL:

CHEMBL253237

ZINC:

ZINC000014962112

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).