SEQ2FUN

BioLiP

PDB CCD ID: A1APU
Number of entries in BioLiP: 1
Chemical formula: C36 H35 N3 O4 S
InChI: InChI=1S/C36H35N3O4S/c1-24-13-14-26(18-32(24)42-3)17-31(36(41)37-2)39-34(40)23-44-33-16-15-27-11-7-8-12-30(27)35(33)28-19-29(21-38-20-28)43-22-25-9-5-4-6-10-25/h4-16,18-21,31H,17,22-23H2,1-3H3,(H,37,41)(H,39,40)/t31-/m0/s1
InChIKey: IBQRWMDLUKSOJL-HKBQPEDESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cc1OC)C[C@@H](C(=O)NC)NC(=O)CSc2ccc3ccccc3c2c4cc(cnc4)OCc5ccccc5
OpenEye OEToolkits 2.0.7Cc1ccc(cc1OC)CC(C(=O)NC)NC(=O)CSc2ccc3ccccc3c2c4cc(cnc4)OCc5ccccc5
CACTVS 3.385CNC(=O)[C@H](Cc1ccc(C)c(OC)c1)NC(=O)CSc2ccc3ccccc3c2c4cncc(OCc5ccccc5)c4
CACTVS 3.385CNC(=O)[CH](Cc1ccc(C)c(OC)c1)NC(=O)CSc2ccc3ccccc3c2c4cncc(OCc5ccccc5)c4
ACDLabs 12.01CNC(=O)C(Cc1ccc(C)c(OC)c1)NC(=O)CSc1ccc2ccccc2c1c1cncc(OCc2ccccc2)c1
Name:Nalpha-[({(1M)-1-[5-(benzyloxy)pyridin-3-yl]naphthalen-2-yl}sulfanyl)acetyl]-3-methoxy-N,4-dimethyl-L-phenylalaninamide
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).