SEQ2FUN

BioLiP

PDB CCD ID: MJG
Number of entries in BioLiP: 1
Chemical formula: C32 H41 N5 O4 S2
InChI: InChI=1S/C32H41N5O4S2/c1-20-16-26(41-7)25(30(40)37-14-12-36(13-15-37)22(3)38)17-27(20)42-28-19-34-31(43-28)35-29(39)24-10-8-23(9-11-24)18-33-21(2)32(4,5)6/h8-11,16-17,19,21,33H,12-15,18H2,1-7H3,(H,34,35,39)/t21-/m0/s1
InChIKey: ZHXNIYGJAOPMSO-NRFANRHFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1cc(c(cc1Sc2cnc(s2)NC(=O)c3ccc(cc3)CNC(C)C(C)(C)C)C(=O)N4CCN(CC4)C(=O)C)OC
CACTVS 3.370COc1cc(C)c(Sc2sc(NC(=O)c3ccc(CN[C@@H](C)C(C)(C)C)cc3)nc2)cc1C(=O)N4CCN(CC4)C(C)=O
CACTVS 3.370COc1cc(C)c(Sc2sc(NC(=O)c3ccc(CN[CH](C)C(C)(C)C)cc3)nc2)cc1C(=O)N4CCN(CC4)C(C)=O
ACDLabs 12.01O=C(Nc3ncc(Sc2cc(C(=O)N1CCN(C(=O)C)CC1)c(OC)cc2C)s3)c4ccc(cc4)CNC(C)C(C)(C)C
OpenEye OEToolkits 1.7.0Cc1cc(c(cc1Sc2cnc(s2)NC(=O)c3ccc(cc3)CN[C@@H](C)C(C)(C)C)C(=O)N4CCN(CC4)C(=O)C)OC
Name:N-[5-({5-[(4-acetylpiperazin-1-yl)carbonyl]-4-methoxy-2-methylphenyl}sulfanyl)-1,3-thiazol-2-yl]-4-({[(1S)-1,2,2-trimethylpropyl]amino}methyl)benzamide
ZINC: ZINC000014191480
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).