SEQ2FUN

BioLiP

PDB CCD ID: 851
Number of entries in BioLiP: 2
Chemical formula: C29 H36 N4 O2 S
InChI: InChI=1S/C29H36N4O2S/c1-19(30-2)27(34)31-25(21-13-7-4-8-14-21)29(35)33-18-10-16-23(33)28-32-26-22(15-9-17-24(26)36-28)20-11-5-3-6-12-20/h3,5-6,9,11-12,15,17,19,21,23,25,30H,4,7-8,10,13-14,16,18H2,1-2H3,(H,31,34)/t19-,23-,25-/m0/s1
InChIKey: ZMBDQSBUBMMIRB-QXWFJRNPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2c3nc4c(cccc4s3)c5ccccc5)NC
CACTVS 3.341CN[CH](C)C(=O)N[CH](C1CCCCC1)C(=O)N2CCC[CH]2c3sc4cccc(c5ccccc5)c4n3
CACTVS 3.341CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2c3sc4cccc(c5ccccc5)c4n3
ACDLabs 10.04O=C(NC(C(=O)N4CCCC4c1nc2c(cccc2s1)c3ccccc3)C5CCCCC5)C(NC)C
OpenEye OEToolkits 1.5.0CC(C(=O)NC(C1CCCCC1)C(=O)N2CCCC2c3nc4c(cccc4s3)c5ccccc5)NC
Name:N-{(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl}-N~2~-methyl-L-alaninamide
ChEMBL: CHEMBL1093339
ZINC: ZINC000049114192
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).