BioLiP

PDB

BioLiP

PDB CCD ID:

AU9

Number of entries in BioLiP:

Chemical formula:

C27 H27 N3 O5 S

InChI:

InChI=1S/C27H27N3O5S/c1-18-22(21-9-3-2-4-10-21)11-6-12-24(18)34-16-25-29-30-27(35-25)36-17-20-8-5-7-19(13-20)14-28-23(15-31)26(32)33/h2-13,23,28,31H,14-17H2,1H3,(H,32,33)/t23-/m0/s1

InChIKey:

AAJMOHIHVOUUDE-QHCPKHFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(cccc1OCc2nnc(o2)SCc3cccc(c3)CNC(CO)C(=O)O)c4ccccc4
CACTVS 3.385	Cc1c(OCc2oc(SCc3cccc(CN[CH](CO)C(O)=O)c3)nn2)cccc1c4ccccc4
CACTVS 3.385	Cc1c(OCc2oc(SCc3cccc(CN[C@@H](CO)C(O)=O)c3)nn2)cccc1c4ccccc4
OpenEye OEToolkits 2.0.7	Cc1c(cccc1OCc2nnc(o2)SCc3cccc(c3)CN[C@@H](CO)C(=O)O)c4ccccc4

Name:

(2~{S})-2-[[3-[[5-[(2-methyl-3-phenyl-phenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]methylamino]-3-oxidanyl-propanoic acid

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).