SEQ2FUN

BioLiP

PDB CCD ID: O33
Number of entries in BioLiP: 2
Chemical formula: C40 H45 N5 O7 S2
InChI: InChI=1S/C40H45N5O7S2/c1-40(2)36(38(50)44-34-28-14-8-7-12-25(28)19-31(34)46)45(23-54-40)39(51)35(48)29(18-24-10-5-4-6-11-24)43-37(49)30(22-53-3)42-33(47)21-52-32-15-9-13-26-20-41-17-16-27(26)32/h4-17,20,29-31,34-36,46,48H,18-19,21-23H2,1-3H3,(H,42,47)(H,43,49)(H,44,50)/t29-,30-,31+,34-,35-,36+/m0/s1
InChIKey: NLPSIHQYIUXYOW-SHJYOGRKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC1([C@H](N(CS1)C(=O)[C@H]([C@H](Cc2ccccc2)NC(=O)[C@H](CSC)NC(=O)COc3cccc4c3ccnc4)O)C(=O)N[C@H]5c6ccccc6C[C@H]5O)C
CACTVS 3.370CSC[C@H](NC(=O)COc1cccc2cnccc12)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)C(=O)N4CSC(C)(C)[C@H]4C(=O)N[C@@H]5[C@H](O)Cc6ccccc56
CACTVS 3.370CSC[CH](NC(=O)COc1cccc2cnccc12)C(=O)N[CH](Cc3ccccc3)[CH](O)C(=O)N4CSC(C)(C)[CH]4C(=O)N[CH]5[CH](O)Cc6ccccc56
ACDLabs 12.01O=C(NC2c1ccccc1CC2O)C6N(C(=O)C(O)C(NC(=O)C(NC(=O)COc4c3ccncc3ccc4)CSC)Cc5ccccc5)CSC6(C)C
OpenEye OEToolkits 1.7.0CC1(C(N(CS1)C(=O)C(C(Cc2ccccc2)NC(=O)C(CSC)NC(=O)COc3cccc4c3ccnc4)O)C(=O)NC5c6ccccc6CC5O)C
Name:(4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-S-methyl- L-cysteinyl}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide;
KNI-10033
ChEMBL: CHEMBL440965
ZINC: ZINC000095614822
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).