SEQ2FUN

BioLiP

PDB CCD ID: HUR
Number of entries in BioLiP: 17
Chemical formula: C30 H33 N5 O5 S
InChI: InChI=1S/C30H33N5O5S/c1-16(2)13-22(34-29(39)23-15-18-19(32-23)8-6-9-24(18)40-3)28(38)33-21(14-17-11-12-31-27(17)37)26(36)30-35-20-7-4-5-10-25(20)41-30/h4-10,15-17,21-22,32H,11-14H2,1-3H3,(H,31,37)(H,33,38)(H,34,39)/t17-,21-,22-/m0/s1
InChIKey: JBLLRCOZJMVOAE-HSQYWUDLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cccc2[nH]c(cc12)C(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]3CCNC3=O)C(=O)c4sc5ccccc5n4
CACTVS 3.385COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)c4sc5ccccc5n4
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)C(=O)c2nc3ccccc3s2)NC(=O)c4cc5c([nH]4)cccc5OC
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c2nc3ccccc3s2)NC(=O)c4cc5c([nH]4)cccc5OC
Name:N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
ChEMBL: CHEMBL2435614
ZINC: ZINC000096935237
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).