SEQ2FUN

BioLiP

PDB CCD ID: VZB
Number of entries in BioLiP: 1
Chemical formula: C23 H37 N3 O5
InChI: InChI=1S/C23H37N3O5/c1-23(2)17-11-26(18(28)13-31-16-6-4-3-5-7-16)20(19(17)23)22(30)25-15(12-27)10-14-8-9-24-21(14)29/h14-17,19-20,27H,3-13H2,1-2H3,(H,24,29)(H,25,30)/t14-,15+,17-,19-,20-/m0/s1
InChIKey: ZRLOCCWLJNUDPY-SSGANFLRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1(C)[CH]2CN([CH]([CH]12)C(=O)N[CH](CO)C[CH]3CCNC3=O)C(=O)COC4CCCCC4
OpenEye OEToolkits 2.0.7CC1(C2C1C(N(C2)C(=O)COC3CCCCC3)C(=O)NC(CC4CCNC4=O)CO)C
CACTVS 3.385CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O)C(=O)COC4CCCCC4
ACDLabs 12.01CC1(C)C2C(C(=O)NC(CC3CCNC3=O)CO)N(CC21)C(=O)COC1CCCCC1
OpenEye OEToolkits 2.0.7CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)COC3CCCCC3)C(=O)N[C@@H](C[C@@H]4CCNC4=O)CO)C
Name:(1R,2S,5R)-3-[(cyclohexyloxy)acetyl]-N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;
MPI64
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).