BioLiP

PDB

BioLiP

PDB CCD ID:

PMW

Number of entries in BioLiP:

Chemical formula:

C22 H23 Cl N4 O2 S

InChI:

InChI=1S/C22H23ClN4O2S/c1-6-16(22(28)29-5)19-20-26-25-13(4)27(20)21-17(11(2)12(3)30-21)18(24-19)14-7-9-15(23)10-8-14/h7-10,16,19H,6H2,1-5H3/t16-,19+/m1/s1

InChIKey:

WLKVOOMXHSBIOW-APWZRJJASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC[C@H]([C@H]1c2nnc(n2-c3c(c(c(s3)C)C)C(=N1)c4ccc(cc4)Cl)C)C(=O)OC
CACTVS 3.385	CC[CH]([CH]1N=C(c2ccc(Cl)cc2)c3c(C)c(C)sc3n4c(C)nnc14)C(=O)OC
OpenEye OEToolkits 2.0.7	CCC(C1c2nnc(n2-c3c(c(c(s3)C)C)C(=N1)c4ccc(cc4)Cl)C)C(=O)OC
CACTVS 3.385	CC[C@H]([C@@H]1N=C(c2ccc(Cl)cc2)c3c(C)c(C)sc3n4c(C)nnc14)C(=O)OC

Name:

methyl (2R)-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoate

ChEMBL:

CHEMBL5075205

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).