BioLiP

PDB

BioLiP

PDB CCD ID:

OWY

Number of entries in BioLiP:

Chemical formula:

C31 H39 N3 O2

InChI:

InChI=1S/C31H39N3O2/c1-5-32(6-2)31(36)27-17-15-26(16-18-27)30(28-13-10-14-29(35)19-28)34-21-23(3)33(20-24(34)4)22-25-11-8-7-9-12-25/h7-19,23-24,30,35H,5-6,20-22H2,1-4H3/t23-,24+,30-/m1/s1

InChIKey:

PQMGDEIHRXQPCQ-FSGGQHMVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCN(CC)C(=O)c1ccc(cc1)[C@H](c2cccc(c2)O)N3C[C@H](N(C[C@@H]3C)Cc4ccccc4)C
CACTVS 3.385	CCN(CC)C(=O)c1ccc(cc1)[C@@H](N2C[C@@H](C)N(C[C@@H]2C)Cc3ccccc3)c4cccc(O)c4
ACDLabs 12.01	CCN(CC)C(c1ccc(cc1)C(c2cccc(c2)O)N3C(CN(C(C3)C)Cc4ccccc4)C)=O
OpenEye OEToolkits 2.0.7	CCN(CC)C(=O)c1ccc(cc1)C(c2cccc(c2)O)N3CC(N(CC3C)Cc4ccccc4)C
CACTVS 3.385	CCN(CC)C(=O)c1ccc(cc1)[CH](N2C[CH](C)N(C[CH]2C)Cc3ccccc3)c4cccc(O)c4

Name:

4-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl](3-hydroxyphenyl)methyl]-N,N-diethylbenzamide

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).