BioLiP

PDB

BioLiP

PDB CCD ID:

A1EH2

Number of entries in BioLiP:

Chemical formula:

C21 H27 N5 O5 S

InChI:

InChI=1S/C21H27N5O5S/c1-10(2)7-25-20-17(18(28)24(5)21(25)30)16(19(29)26-8-13(27)9-31-26)15(32-20)6-14-11(3)22-23-12(14)4/h10,13,27H,6-9H2,1-5H3,(H,22,23)/t13-/m0/s1

InChIKey:

ISIVOJWVBJIOFM-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(c(n[nH]1)C)Cc2c(c3c(s2)N(C(=O)N(C3=O)C)CC(C)C)C(=O)N4C[C@@H](CO4)O
OpenEye OEToolkits 2.0.7	Cc1c(c(n[nH]1)C)Cc2c(c3c(s2)N(C(=O)N(C3=O)C)CC(C)C)C(=O)N4CC(CO4)O
CACTVS 3.385	CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3c(C)[nH]nc3C)c2C(=O)N4C[C@H](O)CO4
CACTVS 3.385	CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3c(C)[nH]nc3C)c2C(=O)N4C[CH](O)CO4

Name:

AR-C155858

ChEMBL:

CHEMBL375166

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).