BioLiP

PDB

BioLiP

PDB CCD ID:

6CH

Number of entries in BioLiP:

Chemical formula:

C23 H32 N4 O3

InChI:

InChI=1S/C23H32N4O3/c1-4-10-24-23(28)30-15-18-12-17-9-11-27(18)14-20(17)22-13-21(25-26(22)2)16-5-7-19(29-3)8-6-16/h5-8,13,17-18,20H,4,9-12,14-15H2,1-3H3,(H,24,28)/t17-,18+,20-/m0/s1

InChIKey:

WHTNZQHPDMCEMQ-NSHGMRRFSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCNC(=O)OC[C@H]1C[C@@H]2CC[N@]1C[C@@H]2c3cc(nn3C)c4ccc(OC)cc4
OpenEye OEToolkits 2.0.4	CCCNC(=O)OC[C@H]1C[C@@H]2CC[N@]1C[C@@H]2c3cc(nn3C)c4ccc(cc4)OC
CACTVS 3.385	CCCNC(=O)OC[CH]1C[CH]2CC[N]1C[CH]2c3cc(nn3C)c4ccc(OC)cc4
OpenEye OEToolkits 2.0.4	CCCNC(=O)OCC1CC2CCN1CC2c3cc(nn3C)c4ccc(cc4)OC

Name:

[(1~{S},2~{R},4~{S},5~{R})-5-[5-(4-methoxyphenyl)-2-methyl-pyrazol-3-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl ~{N}-propylcarbamate

ZINC:

ZINC000008635297

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).