BioLiP

PDB

BioLiP

PDB CCD ID:

IO5

Number of entries in BioLiP:

Chemical formula:

C24 H28 N6 O2 S

InChI:

InChI=1S/C24H28N6O2S/c1-2-18-19(15-25)23(30-10-6-9-29(11-12-30)13-14-31)28-24(20(18)16-26)33-21(22(27)32)17-7-4-3-5-8-17/h3-5,7-8,21,31H,2,6,9-14H2,1H3,(H2,27,32)/t21-/m0/s1

InChIKey:

IHXXDZHXEBKTKE-NRFANRHFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCc1c(c(nc(c1C#N)S[C@@H](c2ccccc2)C(=O)N)N3CCCN(CC3)CCO)C#N
ACDLabs 12.01	NC(=O)C(Sc1nc(N2CCCN(CCO)CC2)c(C#N)c(CC)c1C#N)c1ccccc1
CACTVS 3.385	CCc1c(C#N)c(S[CH](C(N)=O)c2ccccc2)nc(N3CCCN(CCO)CC3)c1C#N
CACTVS 3.385	CCc1c(C#N)c(S[C@H](C(N)=O)c2ccccc2)nc(N3CCCN(CCO)CC3)c1C#N
OpenEye OEToolkits 2.0.7	CCc1c(c(nc(c1C#N)SC(c2ccccc2)C(=O)N)N3CCCN(CC3)CCO)C#N

Name:

(2S)-2-({3,5-dicyano-4-ethyl-6-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridin-2-yl}sulfanyl)-2-phenylacetamide

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).