BioLiP

PDB

BioLiP

PDB CCD ID:

W4M

Number of entries in BioLiP:

Chemical formula:

C23 H27 N5 O3 S

InChI:

InChI=1S/C23H27N5O3S/c1-32-23(28(30)17-29)16-27-22-9-8-19(14-21(22)24-25-27)5-2-18-3-6-20(7-4-18)15-26-10-12-31-13-11-26/h3-4,6-9,14,23,29-30H,10-13,15-17H2,1H3/t23-/m0/s1

InChIKey:

AMIXUMKMQGGIQQ-QHCPKHFHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CS[CH](Cn1nnc2cc(ccc12)C#Cc3ccc(CN4CCOCC4)cc3)N(O)CO
OpenEye OEToolkits 2.0.7	CSC(Cn1c2ccc(cc2nn1)C#Cc3ccc(cc3)CN4CCOCC4)N(CO)O
CACTVS 3.385	CS[C@@H](Cn1nnc2cc(ccc12)C#Cc3ccc(CN4CCOCC4)cc3)N(O)CO
ACDLabs 12.01	c2(cc1c(n(CC(SC)N(O)CO)nn1)cc2)C#Cc4ccc(CN3CCOCC3)cc4
OpenEye OEToolkits 2.0.7	CS[C@@H](Cn1c2ccc(cc2nn1)C#Cc3ccc(cc3)CN4CCOCC4)N(CO)O

Name:

(hydroxy{(1S)-1-(methylsulfanyl)-2-[5-({4-[(morpholin-4-yl)methyl]phenyl}ethynyl)-1H-benzotriazol-1-yl]ethyl}amino)methanol

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).