BioLiP

PDB

BioLiP

PDB CCD ID:

A1H7D

Number of entries in BioLiP:

Chemical formula:

C30 H43 N3 O6

InChI:

InChI=1S/C30H43N3O6/c1-5-14-32-19-21(18-31-32)20-39-30(35)24-13-9-10-15-33(24)29(34)27(22-11-7-6-8-12-22)23-16-25(36-2)28(38-4)26(17-23)37-3/h16-19,22,24,27H,5-15,20H2,1-4H3/t24-,27-/m0/s1

InChIKey:

HVWPRXIQGCFSII-IGKIAQTJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCn1cc(cn1)COC(=O)[C@@H]2CCCCN2C(=O)[C@H](c3cc(c(c(c3)OC)OC)OC)C4CCCCC4
CACTVS 3.385	CCCn1cc(COC(=O)[CH]2CCCCN2C(=O)[CH](C3CCCCC3)c4cc(OC)c(OC)c(OC)c4)cn1
OpenEye OEToolkits 2.0.7	CCCn1cc(cn1)COC(=O)C2CCCCN2C(=O)C(c3cc(c(c(c3)OC)OC)OC)C4CCCCC4
CACTVS 3.385	CCCn1cc(COC(=O)[C@@H]2CCCCN2C(=O)[C@@H](C3CCCCC3)c4cc(OC)c(OC)c(OC)c4)cn1

Name:

(1-propylpyrazol-4-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate

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).