SEQ2FUN

BioLiP

PDB CCD ID: A1AQQ
Number of entries in BioLiP: 1
Chemical formula: C51 H56 F2 N5 O11 P S
InChI: InChI=1S/C51H56F2N5O11PS/c1-50(2,3)44(55-46(61)42-26-33-25-34(18-20-41(33)71-42)51(52,53)70(65,66)67)49(64)57-28-35(27-39(57)48(63)56-22-24-69-40(30-56)32-14-9-7-10-15-32)68-23-11-6-4-5-8-13-31-16-12-17-36-37(31)29-58(47(36)62)38-19-21-43(59)54-45(38)60/h7,9-10,12,14-18,20,25-26,35,38-40,44H,4-6,11,19,21-24,27-30H2,1-3H3,(H,55,61)(H,54,59,60)(H2,65,66,67)/t35-,38+,39-,40-,44+/m0/s1
InChIKey: BOMRVPKXCINUMI-ZEGZQYLTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)[C@H](NC(=O)c1sc2ccc(cc2c1)C(F)(F)[P](O)(O)=O)C(=O)N3C[C@H](C[C@H]3C(=O)N4CCO[C@@H](C4)c5ccccc5)OCCCCCC#Cc6cccc7C(=O)N(Cc67)[C@@H]8CCC(=O)NC8=O
OpenEye OEToolkits 2.0.7CC(C)(C)C(C(=O)N1CC(CC1C(=O)N2CCOC(C2)c3ccccc3)OCCCCCC#Cc4cccc5c4CN(C5=O)C6CCC(=O)NC6=O)NC(=O)c7cc8cc(ccc8s7)C(F)(F)P(=O)(O)O
ACDLabs 12.01O=C1NC(=O)CCC1N1Cc2c(cccc2C#CCCCCCOC2CC(C(=O)N3CC(OCC3)c3ccccc3)N(C2)C(=O)C(NC(=O)c2cc3cc(ccc3s2)C(F)(F)P(=O)(O)O)C(C)(C)C)C1=O
OpenEye OEToolkits 2.0.7CC(C)(C)[C@@H](C(=O)N1C[C@H](C[C@H]1C(=O)N2CCO[C@@H](C2)c3ccccc3)OCCCCCC#Cc4cccc5c4CN(C5=O)[C@@H]6CCC(=O)NC6=O)NC(=O)c7cc8cc(ccc8s7)C(F)(F)P(=O)(O)O
CACTVS 3.385CC(C)(C)[CH](NC(=O)c1sc2ccc(cc2c1)C(F)(F)[P](O)(O)=O)C(=O)N3C[CH](C[CH]3C(=O)N4CCO[CH](C4)c5ccccc5)OCCCCCC#Cc6cccc7C(=O)N(Cc67)[CH]8CCC(=O)NC8=O
Name:[(2-{[(2S)-1-{(2S,4S)-4-[(7-{2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}hept-6-yn-1-yl)oxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl}-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl}-1-benzothiophen-5-yl)di(fluoro)methyl]phosphonic acid
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).