SEQ2FUN

BioLiP

PDB CCD ID: CRV
Number of entries in BioLiP: 2
Chemical formula: C22 H26 F3 N3 O4 S
InChI: InChI=1S/C22H26F3N3O4S/c23-22(24,25)19(16-6-8-17(29)9-7-16)27-18(20(30)28-21(14-26)10-11-21)13-33(31,32)12-15-4-2-1-3-5-15/h1-9,18-19,27,29H,10-14,26H2,(H,28,30)/t18-,19-/m0/s1
InChIKey: DWWVPKCSDHDILN-OALUTQOASA-N
SMILES:
SoftwareSMILES
CACTVS 3.341NCC1(CC1)NC(=O)[CH](C[S](=O)(=O)Cc2ccccc2)N[CH](c3ccc(O)cc3)C(F)(F)F
OpenEye OEToolkits 1.5.0c1ccc(cc1)CS(=O)(=O)C[C@@H](C(=O)NC2(CC2)CN)N[C@@H](c3ccc(cc3)O)C(F)(F)F
ACDLabs 10.04O=C(NC1(CN)CC1)C(NC(c2ccc(O)cc2)C(F)(F)F)CS(=O)(=O)Cc3ccccc3
CACTVS 3.341NCC1(CC1)NC(=O)[C@H](C[S](=O)(=O)Cc2ccccc2)N[C@@H](c3ccc(O)cc3)C(F)(F)F
OpenEye OEToolkits 1.5.0c1ccc(cc1)CS(=O)(=O)CC(C(=O)NC2(CC2)CN)NC(c3ccc(cc3)O)C(F)(F)F
Name:N-[1-(AMINOMETHYL)CYCLOPROPYL]-3-(BENZYLSULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-HYDROXYPHENYL)ETHYL]-L-ALANINAMIDE
DrugBank: DB07589
ZINC: ZINC000016052050
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).