BioLiP

PDB

BioLiP

PDB CCD ID:

A1D6F

Number of entries in BioLiP:

Chemical formula:

C28 H39 N3 O2

InChI:

InChI=1S/C28H39N3O2/c1-7-17-30-19-22(5)31(20-21(30)4)27(25-11-10-12-26(18-25)33-6)23-13-15-24(16-14-23)28(32)29(8-2)9-3/h7,10-16,18,21-22,27H,1,8-9,17,19-20H2,2-6H3/t21-,22+,27-/m0/s1

InChIKey:

KQWVAUSXZDRQPZ-XXAUWVGASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCN(CC)C(=O)c1ccc(cc1)C(c2cccc(c2)OC)N3CC(N(CC3C)CC=C)C
OpenEye OEToolkits 2.0.7	CCN(CC)C(=O)c1ccc(cc1)[C@@H](c2cccc(c2)OC)N3C[C@@H](N(C[C@H]3C)CC=C)C
CACTVS 3.385	CCN(CC)C(=O)c1ccc(cc1)[CH](N2C[CH](C)N(CC=C)C[CH]2C)c3cccc(OC)c3
CACTVS 3.385	CCN(CC)C(=O)c1ccc(cc1)[C@H](N2C[C@H](C)N(CC=C)C[C@H]2C)c3cccc(OC)c3

Name:

4-[(~{S})-[(2~{R},5~{S})-2,5-dimethyl-4-prop-2-enyl-piperazin-1-yl]-(3-methoxyphenyl)methyl]-~{N},~{N}-diethyl-benzamide

ChEMBL:

CHEMBL65648

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).