BioLiP

PDB

BioLiP

PDB CCD ID:

RN9

Number of entries in BioLiP:

Chemical formula:

C25 H23 Cl N4 O5

InChI:

InChI=1S/C25H23ClN4O5/c1-14-5-7-17(12-18(14)26)28-21(31)9-6-15-3-2-4-16(11-15)27-19-13-23(33)30(25(19)35)20-8-10-22(32)29-24(20)34/h2-5,7,11-13,20,27H,6,8-10H2,1H3,(H,28,31)(H,29,32,34)/t20-/m0/s1

InChIKey:

YDYSAFPHVGVORZ-FQEVSTJZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1Cl)NC(=O)CCc2cccc(c2)NC3=CC(=O)N(C3=O)C4CCC(=O)NC4=O
CACTVS 3.385	Cc1ccc(NC(=O)CCc2cccc(NC3=CC(=O)N([CH]4CCC(=O)NC4=O)C3=O)c2)cc1Cl
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1Cl)NC(=O)CCc2cccc(c2)NC3=CC(=O)N(C3=O)[C@H]4CCC(=O)NC4=O
CACTVS 3.385	Cc1ccc(NC(=O)CCc2cccc(NC3=CC(=O)N([C@H]4CCC(=O)NC4=O)C3=O)c2)cc1Cl

Name:

3-[3-[[1-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-2,5-bis(oxidanylidene)pyrrol-3-yl]amino]phenyl]-~{N}-(3-chloranyl-4-methyl-phenyl)propanamide

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).