SEQ2FUN

BioLiP

PDB CCD ID: A1ARU
Number of entries in BioLiP: 1
Chemical formula: C26 H42 F3 N5 O5
InChI: InChI=1S/C26H42F3N5O5/c1-15(39-25(2,3)4)20(34-24(38)26(27,28)29)23(37)33-19(12-16-8-6-5-7-9-16)22(36)32-18(14-30)13-17-10-11-31-21(17)35/h14-20,30H,5-13H2,1-4H3,(H,31,35)(H,32,36)(H,33,37)(H,34,38)/b30-14+/t15-,17+,18-,19+,20+/m1/s1
InChIKey: FADYJHKUUQIKCT-QWCXJYJXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C(C(=O)NC(CC1CCCCC1)C(=O)NC(CC2CCNC2=O)C=N)NC(=O)C(F)(F)F)OC(C)(C)C
CACTVS 3.385C[C@@H](OC(C)(C)C)[C@H](NC(=O)C(F)(F)F)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=N
OpenEye OEToolkits 2.0.7[H]/N=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H]([C@@H](C)OC(C)(C)C)NC(=O)C(F)(F)F
ACDLabs 12.01FC(F)(F)C(=O)NC(C(C)OC(C)(C)C)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCNC1=O)C=N
CACTVS 3.385C[CH](OC(C)(C)C)[CH](NC(=O)C(F)(F)F)C(=O)N[CH](CC1CCCCC1)C(=O)N[CH](C[CH]2CCNC2=O)C=N
Name:O-tert-butyl-N-(trifluoroacetyl)-L-threonyl-3-cyclohexyl-N-{(2R)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide
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).