SEQ2FUN

BioLiP

PDB CCD ID: A1ARR
Number of entries in BioLiP: 1
Chemical formula: C39 H53 N5 O8
InChI: InChI=1S/C39H53N5O8/c1-24(52-39(2,3)4)32(44-38(49)50-23-26-15-9-6-10-16-26)36(48)42-30(21-25-13-7-5-8-14-25)35(47)41-29(22-27-19-20-40-34(27)46)33(45)37-43-28-17-11-12-18-31(28)51-37/h6,9-12,15-18,24-25,27,29-30,32-33,45H,5,7-8,13-14,19-23H2,1-4H3,(H,40,46)(H,41,47)(H,42,48)(H,44,49)/t24-,27+,29-,30+,32?,33+/m1/s1
InChIKey: DHOWRRJRTFYLPH-RGDBQTIDSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CC(C)(C)OC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCNC1=O)C(O)c1nc2ccccc2o1
CACTVS 3.385C[CH](OC(C)(C)C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CC2CCCCC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)c4oc5ccccc5n4
CACTVS 3.385C[C@@H](OC(C)(C)C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](C[C@@H]3CCNC3=O)[C@H](O)c4oc5ccccc5n4
OpenEye OEToolkits 2.0.7CC(C(C(=O)NC(CC1CCCCC1)C(=O)NC(CC2CCNC2=O)C(c3nc4ccccc4o3)O)NC(=O)OCc5ccccc5)OC(C)(C)C
OpenEye OEToolkits 2.0.7C[C@H]([C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](c3nc4ccccc4o3)O)NC(=O)OCc5ccccc5)OC(C)(C)C
Name:N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(1S,2R)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-cyclohexyl-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).