BioLiP

PDB

BioLiP

PDB CCD ID:

R0Q

Number of entries in BioLiP:

Chemical formula:

C22 H20 Cl N3 O4

InChI:

InChI=1S/C22H20ClN3O4/c1-29-21(28)25-13-22(8-9-30-19-7-6-15(23)10-17(19)22)20(27)26-18-12-24-11-14-4-2-3-5-16(14)18/h2-7,10-12H,8-9,13H2,1H3,(H,25,28)(H,26,27)/t22-/m0/s1

InChIKey:

XCYDEVNRWFWHLA-QFIPXVFZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COC(=O)NCC1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4
CACTVS 3.385	COC(=O)NC[C]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
OpenEye OEToolkits 2.0.7	COC(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4
CACTVS 3.385	COC(=O)NC[C@]1(CCOc2ccc(Cl)cc12)C(=O)Nc3cncc4ccccc34
ACDLabs 12.01	O=C(OC)NCC1(CCOc2ccc(Cl)cc21)C(=O)Nc1cncc2ccccc21

Name:

methyl ({(4R)-6-chloro-4-[(isoquinolin-4-yl)carbamoyl]-3,4-dihydro-2H-1-benzopyran-4-yl}methyl)carbamate

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).