BioLiP

PDB

BioLiP

PDB CCD ID:

RGQ

Number of entries in BioLiP:

Chemical formula:

C22 H20 Cl F N4 O2

InChI:

InChI=1S/C22H20ClFN4O2/c1-25-21(29)12-28-10-13-2-3-15(23)7-18(13)19(11-28)22(30)27-20-9-26-8-14-6-16(24)4-5-17(14)20/h2-9,19H,10-12H2,1H3,(H,25,29)(H,27,30)/t19-/m1/s1

InChIKey:

HSFVRLOBMRHDCQ-LJQANCHMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNC(=O)CN1Cc2ccc(cc2C(C1)C(=O)Nc3cncc4c3ccc(c4)F)Cl
CACTVS 3.385	CNC(=O)CN1C[CH](C(=O)Nc2cncc3cc(F)ccc23)c4cc(Cl)ccc4C1
OpenEye OEToolkits 2.0.7	CNC(=O)CN1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3ccc(c4)F)Cl
CACTVS 3.385	CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c4cc(Cl)ccc4C1
ACDLabs 12.01	Fc1ccc2c(c1)cncc2NC(=O)C1CN(Cc2ccc(Cl)cc21)CC(=O)NC

Name:

(4S)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-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).