BioLiP

PDB

BioLiP

PDB CCD ID:

A1EQT

Number of entries in BioLiP:

Chemical formula:

C26 H29 N7 O2 S

InChI:

InChI=1S/C26H29N7O2S/c1-5-19-20(14-28)26(36-23(24(29)35)17-9-7-6-8-10-17)30-25-22(19)18(13-27)15-33(25)16-21(34)32(4)12-11-31(2)3/h6-10,15,23H,5,11-12,16H2,1-4H3,(H2,29,35)/t23-/m1/s1

InChIKey:

AMASMFBGMPXKIB-HSZRJFAPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCc1c(c(nc2c1c(cn2CC(=O)N(C)CCN(C)C)C#N)S[C@H](c3ccccc3)C(=O)N)C#N
CACTVS 3.385	CCc1c(C#N)c(S[CH](C(N)=O)c2ccccc2)nc3n(CC(=O)N(C)CCN(C)C)cc(C#N)c13
CACTVS 3.385	CCc1c(C#N)c(S[C@@H](C(N)=O)c2ccccc2)nc3n(CC(=O)N(C)CCN(C)C)cc(C#N)c13
OpenEye OEToolkits 2.0.7	CCc1c(c(nc2c1c(cn2CC(=O)N(C)CCN(C)C)C#N)SC(c3ccccc3)C(=O)N)C#N

Name:

(2~{R})-2-[3,5-dicyano-1-[2-[2-(dimethylamino)ethyl-methyl-amino]-2-oxidanylidene-ethyl]-4-ethyl-pyrrolo[2,3-b]pyridin-6-yl]sulfanyl-2-phenyl-ethanamide

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).