SEQ2FUN

BioLiP

PDB CCD ID: A1BCY
Number of entries in BioLiP: 2
Chemical formula: C21 H28 N4 O5 S
InChI: InChI=1S/C21H28N4O5S/c1-30-19-5-3-4-16-15(19)11-18(24-16)21(27)25-17(10-13-6-7-13)20(26)23-14(12-22)8-9-31(2,28)29/h3-5,11-14,17,22,24H,6-10H2,1-2H3,(H,23,26)(H,25,27)/b22-12+/t14-,17-/m0/s1
InChIKey: ULZDIEQSFFSWTK-RWPQHDDLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0COc1cccc2c1cc([nH]2)C(=O)NC(CC3CC3)C(=O)NC(CCS(=O)(=O)C)C=N
OpenEye OEToolkits 3.1.0.0COc1cccc2c1cc([nH]2)C(=O)N[C@@H](CC3CC3)C(=O)N[C@@H](CCS(=O)(=O)C)C=N
ACDLabs 14.52CS(=O)(=O)CCC(C=N)NC(=O)C(CC1CC1)NC(=O)c1cc2c(cccc2OC)[NH]1
CACTVS 3.385COc1cccc2[nH]c(cc12)C(=O)N[CH](CC3CC3)C(=O)N[CH](CC[S](C)(=O)=O)C=N
CACTVS 3.385COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC3CC3)C(=O)N[C@@H](CC[S](C)(=O)=O)C=N
Name:N-[(2S)-3-cyclopropyl-1-{[(1Z,2S)-1-imino-4-(methanesulfonyl)butan-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).