SEQ2FUN

BioLiP

PDB CCD ID: EJF
Number of entries in BioLiP: 1
Chemical formula: C27 H37 N5 O5
InChI: InChI=1S/C27H37N5O5/c1-15(2)11-21(25(35)29-19(14-33)12-18-9-10-28-24(18)34)31-27(37)23(16(3)4)32-26(36)22-13-17-7-5-6-8-20(17)30-22/h5-8,13-16,18-19,21,23,30H,9-12H2,1-4H3,(H,28,34)(H,29,35)(H,31,37)(H,32,36)/t18-,19-,21-,23-/m0/s1
InChIKey: BRIFXLOFHLLUBS-YDWJEQILSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)NC(=O)[C@H](C(C)C)NC(=O)c2cc3ccccc3[nH]2
CACTVS 3.385CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1[nH]c2ccccc2c1)C(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=O
CACTVS 3.385CC(C)C[CH](NC(=O)[CH](NC(=O)c1[nH]c2ccccc2c1)C(C)C)C(=O)N[CH](C[CH]3CCNC3=O)C=O
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)C=O)NC(=O)C(C(C)C)NC(=O)c2cc3ccccc3[nH]2
Name:N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]-1H-indole-2-carboxamide
ChEMBL: CHEMBL5203726
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).