SEQ2FUN

BioLiP

PDB CCD ID: A1AO1
Number of entries in BioLiP: 1
Chemical formula: C34 H36 N2 O3
InChI: InChI=1S/C34H36N2O3/c1-20-12-15-24(16-13-20)34(6)31(38)29(32(34)39)28(23-10-8-7-9-11-23)30-26(19-33(4,5)36-22(3)37)25-17-14-21(2)18-27(25)35-30/h7-18,28,35,38H,19H2,1-6H3,(H,36,37)/t28-,34-/m0/s1
InChIKey: BFHOZKVJAMJGSJ-GVYVVWIYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Cc1ccc(cc1)C1(C)C(O)=C(C1=O)C(c1ccccc1)c1[NH]c2cc(C)ccc2c1CC(C)(C)NC(C)=O
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)C2(C(=C(C2=O)C(c3ccccc3)c4c(c5ccc(cc5[nH]4)C)CC(C)(C)NC(=O)C)O)C
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)[C@]2(C(=C(C2=O)[C@@H](c3ccccc3)c4c(c5ccc(cc5[nH]4)C)CC(C)(C)NC(=O)C)O)C
CACTVS 3.385CC(=O)NC(C)(C)Cc1c([nH]c2cc(C)ccc12)[CH](c3ccccc3)C4=C(O)[C](C)(C4=O)c5ccc(C)cc5
CACTVS 3.385CC(=O)NC(C)(C)Cc1c([nH]c2cc(C)ccc12)[C@H](c3ccccc3)C4=C(O)[C@@](C)(C4=O)c5ccc(C)cc5
Name:N-(1-{2-[(S)-[(3S)-2-hydroxy-3-methyl-3-(4-methylphenyl)-4-oxocyclobut-1-en-1-yl](phenyl)methyl]-6-methyl-1H-indol-3-yl}-2-methylpropan-2-yl)acetamide
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).