SEQ2FUN

BioLiP

PDB CCD ID: 8T6
Number of entries in BioLiP: 1
Chemical formula: C23 H32 N4 O4
InChI: InChI=1S/C23H32N4O4/c1-23(2,3)12-19(22(31)25-16(13-28)10-15-8-9-24-20(15)29)27-21(30)18-11-14-6-4-5-7-17(14)26-18/h4-7,11,15-16,19,26,28H,8-10,12-13H2,1-3H3,(H,24,29)(H,25,31)(H,27,30)/t15-,16-,19-/m0/s1
InChIKey: NTWWMUUWHMIXJV-BXWFABGCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)c2cc3ccccc3[nH]2
CACTVS 3.385CC(C)(C)C[C@H](NC(=O)c1[nH]c2ccccc2c1)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O
ACDLabs 12.01CC(C)(C)CC(NC(=O)c1cc2ccccc2[NH]1)C(=O)NC(CC1CCNC1=O)CO
CACTVS 3.385CC(C)(C)C[CH](NC(=O)c1[nH]c2ccccc2c1)C(=O)N[CH](CO)C[CH]3CCNC3=O
OpenEye OEToolkits 2.0.7CC(C)(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)c2cc3ccccc3[nH]2
Name:N-[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-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).