BioLiP

PDB

BioLiP

PDB CCD ID:

A1L4H

Number of entries in BioLiP:

Chemical formula:

C28 H39 N3 O3

InChI:

InChI=1S/C28H39N3O3/c1-20-15-25(10-7-24(20)18-31-14-13-29-21(2)17-31)30(3)28(33)23-8-11-26(12-9-23)34-27-6-4-5-22(16-27)19-32/h4-7,10,15-16,21,23,26,29,32H,8-9,11-14,17-19H2,1-3H3/t21-,23-,26-/m0/s1

InChIKey:

XCVUPJBVKKACQB-KJOQGJGQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(ccc1CN2CCN[C@H](C2)C)N(C)C(=O)C3CCC(CC3)Oc4cccc(c4)CO
OpenEye OEToolkits 2.0.7	Cc1cc(ccc1CN2CCNC(C2)C)N(C)C(=O)C3CCC(CC3)Oc4cccc(c4)CO
CACTVS 3.385	C[C@H]1CN(CCN1)Cc2ccc(cc2C)N(C)C(=O)[C@@H]3CC[C@H](CC3)Oc4cccc(CO)c4
CACTVS 3.385	C[CH]1CN(CCN1)Cc2ccc(cc2C)N(C)C(=O)[CH]3CC[CH](CC3)Oc4cccc(CO)c4

Name:

4-[3-(hydroxymethyl)phenoxy]-~{N}-methyl-~{N}-[3-methyl-4-[[(3~{S})-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide;
DS-3801b

ChEMBL:

CHEMBL5201797

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).