BioLiP

PDB

BioLiP

PDB CCD ID:

A1ELC

Number of entries in BioLiP:

Chemical formula:

C23 H21 Br Cl N3 O2

InChI:

InChI=1S/C23H21BrClN3O2/c1-12(29)28-8-7-18-22-20(28)11-19(13-3-6-21(30-2)16(25)9-13)27-23(22)15-10-14(24)4-5-17(15)26-18/h3-6,9-10,19-20,27H,7-8,11H2,1-2H3/t19-,20+/m1/s1

InChIKey:

DECLLXLSNYPDHY-UXHICEINSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)N1CCc2c3c(c4cc(ccc4n2)Br)NC(CC31)c5ccc(c(c5)Cl)OC
OpenEye OEToolkits 2.0.7	CC(=O)N1CCc2c3c(c4cc(ccc4n2)Br)N[C@H](C[C@@H]31)c5ccc(c(c5)Cl)OC
CACTVS 3.385	COc1ccc(cc1Cl)[CH]2C[CH]3N(CCc4nc5ccc(Br)cc5c(N2)c34)C(C)=O
CACTVS 3.385	COc1ccc(cc1Cl)[C@H]2C[C@@H]3N(CCc4nc5ccc(Br)cc5c(N2)c34)C(C)=O

Name:

1-[(13~{S},15~{R})-4-bromanyl-15-(3-chloranyl-4-methoxy-phenyl)-8,12,16-triazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,8-pentaen-12-yl]ethanone

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).