SEQ2FUN

BioLiP

PDB CCD ID: A1BCZ
Number of entries in BioLiP: 2
Chemical formula: C23 H29 N5 O4
InChI: InChI=1S/C23H29N5O4/c1-32-20-4-2-3-17-16(20)11-19(27-17)23(31)28-18(9-13-5-6-13)22(30)26-15(12-24)10-14-7-8-25-21(14)29/h2-4,11-15,18,24,27H,5-10H2,1H3,(H,25,29)(H,26,30)(H,28,31)/b24-12+/t14-,15+,18-/m0/s1
InChIKey: QDTAROKXABZFSB-MVUBUPFQSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52COc1cccc2[NH]c(cc12)C(=O)NC(CC1CC1)C(=O)NC(CC1CCNC1=O)C=N
OpenEye OEToolkits 3.1.0.0COc1cccc2c1cc([nH]2)C(=O)NC(CC3CC3)C(=O)NC(CC4CCNC4=O)C=N
OpenEye OEToolkits 3.1.0.0COc1cccc2c1cc([nH]2)C(=O)N[C@@H](CC3CC3)C(=O)N[C@@H](C[C@@H]4CCNC4=O)C=N
CACTVS 3.385COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC3CC3)C(=O)N[C@@H](C[C@@H]4CCNC4=O)C=N
CACTVS 3.385COc1cccc2[nH]c(cc12)C(=O)N[CH](CC3CC3)C(=O)N[CH](C[CH]4CCNC4=O)C=N
Name:N-[(2S)-3-cyclopropyl-1-({(2R)-1-imino-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).