BioLiP

PDB

BioLiP

PDB CCD ID:

A1JK6

Number of entries in BioLiP:

Chemical formula:

C27 H30 N4 O2 S

InChI:

InChI=1S/C27H30N4O2S/c32-26(33)22-7-6-21-8-9-29(16-23(21)11-22)17-24-18-34-27(28-24)31-14-19-10-20(15-31)13-30(12-19)25-4-2-1-3-5-25/h1-7,11,18-20H,8-10,12-17H2,(H,32,33)/t19-,20+

InChIKey:

XGAITRPKSKWJAF-BGYRXZFFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)N2C[C@H]3C[C@@H](C2)CN(C3)c4nc(cs4)CN5CCc6ccc(cc6C5)C(=O)O
CACTVS 3.385	OC(=O)c1ccc2CCN(Cc3csc(n3)N4C[C@H]5C[C@@H](C4)CN(C5)c6ccccc6)Cc2c1
OpenEye OEToolkits 2.0.7	c1ccc(cc1)N2CC3CC(C2)CN(C3)c4nc(cs4)CN5CCc6ccc(cc6C5)C(=O)O
CACTVS 3.385	OC(=O)c1ccc2CCN(Cc3csc(n3)N4C[CH]5C[CH](C4)CN(C5)c6ccccc6)Cc2c1

Name:

2-[[2-[(1~{R},5~{S})-7-phenyl-3,7-diazabicyclo[3.3.1]nonan-3-yl]-1,3-thiazol-4-yl]methyl]-3,4-dihydro-1~{H}-isoquinoline-7-carboxylic acid

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).