BioLiP

PDB

BioLiP

PDB CCD ID:

MVK

Number of entries in BioLiP:

Chemical formula:

C23 H26 N2 O2

InChI:

InChI=1S/C23H26N2O2/c1-15-13-16(2)22-19(10-11-24-22)20(15)14-25-12-4-3-5-21(25)17-6-8-18(9-7-17)23(26)27/h6-11,13,21,24H,3-5,12,14H2,1-2H3,(H,26,27)/t21-/m0/s1

InChIKey:

OTSLYLLOBTYVLP-NRFANRHFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(c2c(c1CN3CCCC[C@H]3c4ccc(cc4)C(=O)O)cc[nH]2)C
OpenEye OEToolkits 2.0.7	Cc1cc(c2c(c1CN3CCCCC3c4ccc(cc4)C(=O)O)cc[nH]2)C
CACTVS 3.385	Cc1cc(C)c2[nH]ccc2c1CN3CCCC[CH]3c4ccc(cc4)C(O)=O
CACTVS 3.385	Cc1cc(C)c2[nH]ccc2c1CN3CCCC[C@H]3c4ccc(cc4)C(O)=O

Name:

4-[(2~{S})-1-[(5,7-dimethyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid

ZINC:

ZINC000223141813

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).