SEQ2FUN

BioLiP

PDB CCD ID: P8Q
Number of entries in BioLiP: 1
Chemical formula: C33 H36 Cl N7 O4 S
InChI: InChI=1S/C33H36ClN7O4S/c1-19-20(2)46-33-30(19)31(22-10-12-23(34)13-11-22)37-26(32-39-38-21(3)41(32)33)18-29(44)36-25-16-14-24(15-17-25)35-27(42)8-6-4-5-7-9-28(43)40-45/h10-17,26,45H,4-9,18H2,1-3H3,(H,35,42)(H,36,44)(H,40,43)/t26-/m0/s1
InChIKey: CKKMTTRRFWJCCL-SANMLTNESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)Nc4ccc(cc4)NC(=O)CCCCCCC(=O)NO)c5ccc(cc5)Cl)C
OpenEye OEToolkits 2.0.7Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)Nc4ccc(cc4)NC(=O)CCCCCCC(=O)NO)c5ccc(cc5)Cl)C
CACTVS 3.385Cc1sc2n3c(C)nnc3[CH](CC(=O)Nc4ccc(NC(=O)CCCCCCC(=O)NO)cc4)N=C(c5ccc(Cl)cc5)c2c1C
CACTVS 3.385Cc1sc2n3c(C)nnc3[C@H](CC(=O)Nc4ccc(NC(=O)CCCCCCC(=O)NO)cc4)N=C(c5ccc(Cl)cc5)c2c1C
Name:(S)-N1-(4-(2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetamido)phenyl)-N8-hydroxyoctanediamide;
TW12
ChEMBL: CHEMBL5187070
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).