SEQ2FUN

BioLiP

PDB CCD ID: I1W
Number of entries in BioLiP: 1
Chemical formula: C33 H48 N6 O5 S
InChI: InChI=1S/C33H48N6O5S/c1-31(2,3)25(37-30(44)38-32(4,5)6)29(43)39-16-18-22(33(18,7)8)23(39)27(42)35-20(15-17-13-14-34-26(17)41)24(40)28-36-19-11-9-10-12-21(19)45-28/h9-12,17-18,20,22-25,40H,13-16H2,1-8H3,(H,34,41)(H,35,42)(H2,37,38,44)/t17-,18-,20-,22-,23-,24-,25+/m0/s1/i/hD4
InChIKey: ARSJHDLARMCGPB-GBACRSPZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](c4nc5ccccc5s4)O)C
OpenEye OEToolkits 2.0.7CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)NC(CC3CCNC3=O)C(c4nc5ccccc5s4)O)C
CACTVS 3.385CC(C)(C)N(C(=O)N([CH](C(=O)N1C[CH]2[CH]([CH]1C(=O)N([CH](C[CH]3CCN(C3=O)[2H])[CH](O)c4sc5ccccc5n4)[2H])C2(C)C)C(C)(C)C)[2H])[2H]
ACDLabs 12.01CC(C)(C)N([2H])C(=O)N([2H])C(C(=O)N1CC2C(C1C(=O)N([2H])C(CC1CCN([2H])C1=O)C(O)c1nc3ccccc3s1)C2(C)C)C(C)(C)C
CACTVS 3.385CC(C)(C)N(C(=O)N([C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N([C@@H](C[C@@H]3CCN(C3=O)[2H])[C@H](O)c4sc5ccccc5n4)[2H])C2(C)C)C(C)(C)C)[2H])[2H]
Name:(1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxo(1-~2~H)pyrrolidin-3-yl]propan-2-yl}-3-{N-[tert-butyl(~2~H)carbamoyl]-3-methyl-L-(N-~2~H)valyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-(~2~H)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).