SEQ2FUN

BioLiP

PDB CCD ID: A1LYT
Number of entries in BioLiP: 8
Chemical formula: C20 H30 O3
InChI: InChI=1S/C20H30O3/c1-12(2)15-8-9-20(5,18(15)19(22)23)10-17-13(3)6-7-16(17)14(4)11-21/h8-9,11-14,16-17H,6-7,10H2,1-5H3,(H,22,23)/t13-,14+,16-,17-,20+/m1/s1
InChIKey: VQPPHPCZHCLABH-AENLNBOZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H]1CC[C@H]([C@@H]1C[C@@]2(C=CC(=C2C(=O)O)C(C)C)C)[C@@H](C)C=O
OpenEye OEToolkits 2.0.7CC1CCC(C1CC2(C=CC(=C2C(=O)O)C(C)C)C)C(C)C=O
CACTVS 3.385CC(C)C1=C(C(O)=O)[C](C)(C[CH]2[CH](C)CC[CH]2[CH](C)C=O)C=C1
CACTVS 3.385CC(C)C1=C(C(O)=O)[C@](C)(C[C@@H]2[C@H](C)CC[C@@H]2[C@@H](C)C=O)C=C1
Name:(5R)-5-methyl-5-[[(1R,2R,5R)-2-methyl-5-[(2R)-1-oxidanylidenepropan-2-yl]cyclopentyl]methyl]-2-propan-2-yl-cyclopenta-1,3-diene-1-carboxylic 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).