SEQ2FUN

BioLiP

PDB CCD ID: A1ARN
Number of entries in BioLiP: 1
Chemical formula: C25 H42 N4 O6
InChI: InChI=1S/C25H42N4O6/c1-13(2)35-23(34)28-19(24(3,4)5)22(33)29-11-16-17(25(16,6)7)18(29)21(32)27-15(12-30)10-14-8-9-26-20(14)31/h13-19,30H,8-12H2,1-7H3,(H,26,31)(H,27,32)(H,28,34)/t14-,15+,16-,17-,18-,19+/m0/s1
InChIKey: BIZDOWIOVOPHRD-CABLIKTCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)CO)C2(C)C)C(C)(C)C
CACTVS 3.385CC(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CO)C[C@@H]3CCNC3=O)C2(C)C)C(C)(C)C
ACDLabs 12.01CC1(C)C2C(C(=O)NC(CC3CCNC3=O)CO)N(CC21)C(=O)C(NC(=O)OC(C)C)C(C)(C)C
CACTVS 3.385CC(C)OC(=O)N[CH](C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](CO)C[CH]3CCNC3=O)C2(C)C)C(C)(C)C
OpenEye OEToolkits 2.0.7CC(C)OC(=O)NC(C(=O)N1CC2C(C1C(=O)NC(CC3CCNC3=O)CO)C2(C)C)C(C)(C)C
Name:propan-2-yl {(2R)-1-[(1R,2S,5R)-2-({(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate
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).