BioLiP

PDB

BioLiP

PDB CCD ID:

A1H7E

Number of entries in BioLiP:

Chemical formula:

C29 H41 N3 O7

InChI:

InChI=1S/C29H41N3O7/c1-36-24-15-22(16-25(37-2)27(24)38-3)26(21-9-5-4-6-10-21)28(34)32-12-8-7-11-23(32)29(35)39-19-20-17-30-31(18-20)13-14-33/h15-18,21,23,26,33H,4-14,19H2,1-3H3/t23-,26-/m0/s1

InChIKey:

NKOOEKXFGPRCRA-OZXSUGGESA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(cc(OC)c1OC)[C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C(=O)OCc4cnn(CCO)c4
CACTVS 3.385	COc1cc(cc(OC)c1OC)[CH](C2CCCCC2)C(=O)N3CCCC[CH]3C(=O)OCc4cnn(CCO)c4
OpenEye OEToolkits 2.0.7	COc1cc(cc(c1OC)OC)C(C2CCCCC2)C(=O)N3CCCCC3C(=O)OCc4cnn(c4)CCO
OpenEye OEToolkits 2.0.7	COc1cc(cc(c1OC)OC)[C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C(=O)OCc4cnn(c4)CCO

Name:

[1-(2-hydroxyethyl)pyrazol-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).