BioLiP

PDB

BioLiP

PDB CCD ID:

L70

Number of entries in BioLiP:

Chemical formula:

C19 H28 Cl2 N4 O2 S2

InChI:

InChI=1S/C19H28Cl2N4O2S2/c1-24(2)7-9-29-28-8-5-23-18(26)13-4-3-6-25(12-13)19(27)15-10-14(20)11-16(21)17(15)22/h10-11,13H,3-9,12,22H2,1-2H3,(H,23,26)/t13-/m0/s1

InChIKey:

CPSPVIZMUGBZBR-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CN(C)CCSSCCNC(=O)[C@H]1CCCN(C1)C(=O)c2cc(cc(c2N)Cl)Cl
OpenEye OEToolkits 3.1.0.0	CN(C)CCSSCCNC(=O)C1CCCN(C1)C(=O)c2cc(cc(c2N)Cl)Cl
CACTVS 3.385	CN(C)CCSSCCNC(=O)[CH]1CCCN(C1)C(=O)c2cc(Cl)cc(Cl)c2N
CACTVS 3.385	CN(C)CCSSCCNC(=O)[C@H]1CCCN(C1)C(=O)c2cc(Cl)cc(Cl)c2N

Name:

(3~{S})-1-[2-azanyl-3,5-bis(chloranyl)phenyl]carbonyl-~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-3-carboxamide

ZINC:

ZINC000618008251

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).