SEQ2FUN

BioLiP

PDB CCD ID: A1BCX
Number of entries in BioLiP: 1
Chemical formula: C23 H30 N4 O5
InChI: InChI=1S/C23H30N4O5/c1-32-20-4-2-3-17-16(20)11-19(26-17)23(31)27-18(9-13-5-6-13)22(30)25-15(12-28)10-14-7-8-24-21(14)29/h2-4,11,13-15,18,26,28H,5-10,12H2,1H3,(H,24,29)(H,25,30)(H,27,31)/t14-,15?,18+/m1/s1
InChIKey: GUJIFRXGODKXNA-STGLDUPZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0COc1cccc2c1cc([nH]2)C(=O)N[C@@H](CC3CC3)C(=O)N[C@@H](C[C@H]4CCNC4=O)CO
OpenEye OEToolkits 3.1.0.0COc1cccc2c1cc([nH]2)C(=O)NC(CC3CC3)C(=O)NC(CC4CCNC4=O)CO
ACDLabs 14.52COc1cccc2[NH]c(cc12)C(=O)NC(CC1CC1)C(=O)NC(CC1CCNC1=O)CO
CACTVS 3.385COc1cccc2[nH]c(cc12)C(=O)N[CH](CC3CC3)C(=O)N[CH](CO)C[CH]4CCNC4=O
CACTVS 3.385COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC3CC3)C(=O)N[C@H](CO)C[C@H]4CCNC4=O
Name:N-[(2S)-3-cyclopropyl-1-({(2R)-1-hydroxy-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]-4-methoxy-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).