BioLiP

PDB

BioLiP

PDB CCD ID:

HVN

Number of entries in BioLiP:

Chemical formula:

C28 H31 N3 O3

InChI:

InChI=1S/C28H31N3O3/c1-17-25(18(2)31(3)30-17)23-13-7-12-21-22(27(28(32)33)29-26(21)23)14-8-16-34-24-15-6-10-19-9-4-5-11-20(19)24/h4-5,7,9,11-13,24,29H,6,8,10,14-16H2,1-3H3,(H,32,33)/t24-/m1/s1

InChIKey:

QINAZSGHTVBAAJ-XMMPIXPASA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1nc(C)c(c1C)c2cccc3c(CCCO[C@@H]4CCCc5ccccc45)c([nH]c23)C(O)=O
OpenEye OEToolkits 2.0.6	Cc1c(c(n(n1)C)C)c2cccc3c2[nH]c(c3CCCOC4CCCc5c4cccc5)C(=O)O
OpenEye OEToolkits 2.0.6	Cc1c(c(n(n1)C)C)c2cccc3c2[nH]c(c3CCCO[C@@H]4CCCc5c4cccc5)C(=O)O
CACTVS 3.385	Cn1nc(C)c(c1C)c2cccc3c(CCCO[CH]4CCCc5ccccc45)c([nH]c23)C(O)=O

Name:

3-[3-[[(1~{R})-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1~{H}-indole-2-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).