BioLiP

PDB

BioLiP

PDB CCD ID:

H8W

Number of entries in BioLiP:

Chemical formula:

C23 H27 N3 O2

InChI:

InChI=1S/C23H27N3O2/c1-15(2)14-26-12-11-18-19(8-9-21-20(18)13-24-25-21)23(26)17-6-3-16(4-7-17)5-10-22(27)28/h3-4,6-9,13,15,23H,5,10-12,14H2,1-2H3,(H,24,25)(H,27,28)/t23-/m1/s1

InChIKey:

PXIRDOQOUCTDMZ-HSZRJFAPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)CN1CCc2c(ccc3c2cn[nH]3)[C@H]1c4ccc(cc4)CCC(=O)O
OpenEye OEToolkits 2.0.6	CC(C)CN1CCc2c(ccc3c2cn[nH]3)C1c4ccc(cc4)CCC(=O)O
CACTVS 3.385	CC(C)CN1CCc2c(ccc3[nH]ncc23)[C@H]1c4ccc(CCC(O)=O)cc4
CACTVS 3.385	CC(C)CN1CCc2c(ccc3[nH]ncc23)[CH]1c4ccc(CCC(O)=O)cc4

Name:

3-[4-[(6~{R})-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]phenyl]propanoic 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).