BioLiP

PDB

BioLiP

PDB CCD ID:

S5L

Number of entries in BioLiP:

Chemical formula:

C29 H26 Cl N5 O3

InChI:

InChI=1S/C29H26ClN5O3/c1-18(36)32-22-8-10-23(11-9-22)33-28(37)17-35-15-20-6-7-21(30)12-25(20)26(16-35)29(38)34-27-14-31-13-19-4-2-3-5-24(19)27/h2-14,26H,15-17H2,1H3,(H,32,36)(H,33,37)(H,34,38)/t26-/m1/s1

InChIKey:

MHRZZVXEQPCPTK-AREMUKBSSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)Nc1ccc(cc1)NC(=O)CN2Cc3ccc(cc3C(C2)C(=O)Nc4cncc5c4cccc5)Cl
CACTVS 3.385	CC(=O)Nc1ccc(NC(=O)CN2C[CH](C(=O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2)cc1
CACTVS 3.385	CC(=O)Nc1ccc(NC(=O)CN2C[C@@H](C(=O)Nc3cncc4ccccc34)c5cc(Cl)ccc5C2)cc1
ACDLabs 12.01	CC(=O)Nc1ccc(cc1)NC(=O)CN1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21
OpenEye OEToolkits 2.0.7	CC(=O)Nc1ccc(cc1)NC(=O)CN2Cc3ccc(cc3[C@@H](C2)C(=O)Nc4cncc5c4cccc5)Cl

Name:

(4S)-2-[2-(4-acetamidoanilino)-2-oxoethyl]-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

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).