SEQ2FUN

BioLiP

PDB CCD ID: BBQ
Number of entries in BioLiP: 1
Chemical formula: C32 H44 B N4 O9
InChI: InChI=1S/C32H44BN4O9/c1-32(2,3)27(36-31(41)46-22-9-5-6-10-22)30(40)37-17-23(45-29-24-11-7-4-8-20(24)12-14-34-29)16-25(37)28(39)35-26-13-15-42-33(26)43-18-21(38)19-44-33/h4,7-8,11-12,14,21-23,25-27,38H,5-6,9-10,13,15-19H2,1-3H3,(H,35,39)(H,36,41)/t23-,25+,26+,27-/m1/s1
InChIKey: MSXWUFQOFQGEEP-GYUKIKGESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1B12([C@H](CCO1)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)OC4CCCC4)Oc5c6ccccc6ccn5)OCC(CO2)O
CACTVS 3.352CC(C)(C)[CH](NC(=O)OC1CCCC1)C(=O)N2C[CH](C[CH]2C(=O)N[CH]3CCO[B]34OC[CH](O)CO4)Oc5nccc6ccccc56
CACTVS 3.352CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@H]3CCO[B]34OC[C@@H](O)CO4)Oc5nccc6ccccc56
OpenEye OEToolkits 1.6.1B12(C(CCO1)NC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)OC4CCCC4)Oc5c6ccccc6ccn5)OCC(CO2)O
Name:CYCLOPENTYL N-[(2S)-1-[(2S,4R)-2-[[(4R)-8-HYDROXY-1,6,10-TRIOXA-5$L^{4}-BORASPIRO[4.5]DECAN-4-YL]CARBAMOYL]-4-ISOQUINOLIN-1-YLOXY-PYRROLIDIN-1-YL]-3,3-DIMETHYL-1-OXO-BUTAN-2-YL]CARBAMATE
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).