BioLiP

PDB

BioLiP

PDB CCD ID:

A1I5W

Number of entries in BioLiP:

Chemical formula:

C26 H27 N5 O3 S

InChI:

InChI=1S/C26H27N5O3S/c1-15(2)11-22(26(33)34)27-25(32)19-12-18(23-10-9-17(4)35-23)13-20(14-19)31-24(28-29-30-31)21-8-6-5-7-16(21)3/h5-10,12-15,22H,11H2,1-4H3,(H,27,32)(H,33,34)/t22-/m0/s1

InChIKey:

RNQSSRPQSXPXQB-QFIPXVFZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccccc1c2nnnn2c3cc(cc(c3)C(=O)NC(CC(C)C)C(=O)O)c4ccc(s4)C
CACTVS 3.385	CC(C)C[C@H](NC(=O)c1cc(cc(c1)c2sc(C)cc2)n3nnnc3c4ccccc4C)C(O)=O
OpenEye OEToolkits 2.0.7	Cc1ccccc1c2nnnn2c3cc(cc(c3)C(=O)N[C@@H](CC(C)C)C(=O)O)c4ccc(s4)C
CACTVS 3.385	CC(C)C[CH](NC(=O)c1cc(cc(c1)c2sc(C)cc2)n3nnnc3c4ccccc4C)C(O)=O

Name:

(2~{S})-4-methyl-2-[[3-[5-(2-methylphenyl)-1,2,3,4-tetrazol-1-yl]-5-(5-methylthiophen-2-yl)phenyl]carbonylamino]pentanoic 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).