BioLiP

PDB

BioLiP

PDB CCD ID:

1V2

Number of entries in BioLiP:

Chemical formula:

C23 H25 Cl2 N3 O2 S

InChI:

InChI=1S/C23H25Cl2N3O2S/c24-20-6-3-16(11-21(20)25)22-14-31-23(27-22)26-17-4-1-15(2-5-17)7-9-28-10-8-19(30)12-18(28)13-29/h1-6,11,14,18-19,29-30H,7-10,12-13H2,(H,26,27)/t18-,19+/m1/s1

InChIKey:

SQJKFWCRPARYPY-MOPGFXCFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(ccc1CCN2CC[C@@H](C[C@@H]2CO)O)Nc3nc(cs3)c4ccc(c(c4)Cl)Cl
CACTVS 3.370	OC[C@H]1C[C@@H](O)CCN1CCc2ccc(Nc3scc(n3)c4ccc(Cl)c(Cl)c4)cc2
OpenEye OEToolkits 1.7.6	c1cc(ccc1CCN2CCC(CC2CO)O)Nc3nc(cs3)c4ccc(c(c4)Cl)Cl
CACTVS 3.370	OC[CH]1C[CH](O)CCN1CCc2ccc(Nc3scc(n3)c4ccc(Cl)c(Cl)c4)cc2
ACDLabs 12.01	Clc4ccc(c1nc(sc1)Nc2ccc(cc2)CCN3C(CO)CC(O)CC3)cc4Cl

Name:

(2R,4S)-1-[2-(4-{[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino}phenyl)ethyl]-2-(hydroxymethyl)piperidin-4-ol

ChEMBL:

CHEMBL2409865

ZINC:

ZINC000095920759

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).