SEQ2FUN

BioLiP

PDB CCD ID: I71
Number of entries in BioLiP: 2
Chemical formula: C29 H50 N6 O6
InChI: InChI=1S/C29H50N6O6/c1-10-30-24(39)20(36)17(13-15-11-12-31-22(15)37)32-23(38)19-18-16(29(18,8)9)14-35(19)25(40)21(27(2,3)4)33-26(41)34-28(5,6)7/h15-21,36H,10-14H2,1-9H3,(H,30,39)(H,31,37)(H,32,38)(H2,33,34,41)/t15-,16-,17-,18-,19-,20+,21+/m0/s1
InChIKey: GKUBEDOOUKCUOW-YTNBPZCUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCNC(=O)[C@@H]([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@@H]3[C@@H](C3(C)C)CN2C(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)C)O
OpenEye OEToolkits 2.0.7CCNC(=O)C(C(CC1CCNC1=O)NC(=O)C2C3C(C3(C)C)CN2C(=O)C(C(C)(C)C)NC(=O)NC(C)(C)C)O
CACTVS 3.385CCNC(=O)[CH](O)[CH](C[CH]1CCNC1=O)NC(=O)[CH]2[CH]3[CH](CN2C(=O)[CH](NC(=O)NC(C)(C)C)C(C)(C)C)C3(C)C
CACTVS 3.385CCNC(=O)[C@H](O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C3(C)C
ACDLabs 12.01CC1(C)C2C(C(=O)NC(CC3CCNC3=O)C(O)C(=O)NCC)N(CC21)C(=O)C(NC(=O)NC(C)(C)C)C(C)(C)C
Name:(1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(2S,3R)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
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).