SEQ2FUN

BioLiP

PDB CCD ID: YCQ
Number of entries in BioLiP: 1
Chemical formula: C30 H46 O5
InChI: InChI=1S/C30H46O5/c1-16(2)18(4)21(31)13-17(3)19-9-10-28(6)23-8-7-20-25(26(34)35)22(32)14-24(33)30(20)15-29(23,30)12-11-27(19,28)5/h16-17,19-20,22-25,32-33H,4,7-15H2,1-3,5-6H3,(H,34,35)/t17?,19-,20?,22?,23+,24?,25?,27-,28+,29+,30-/m1/s1
InChIKey: ZWHOUWGCSQPCER-QWBVHANISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)C(=C)C(=O)CC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)C(CC(C5C(=O)O)O)O)C)C
ACDLabs 12.01CC(C)C(=C)C(=O)CC(C)C1CCC2(C)C3CCC4C(C(=O)O)C(O)CC(O)C44CC34CCC12C
OpenEye OEToolkits 2.0.7C[C@H](CC(=O)C(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)[C@H](C[C@H]([C@H]5C(=O)O)O)O)C)C
CACTVS 3.385CC(C)C(=C)C(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@H]([C@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C)C(O)=O
CACTVS 3.385CC(C)C(=C)C(=O)C[CH](C)[CH]1CC[C]2(C)[CH]3CC[CH]4[CH]([CH](O)C[CH](O)[C]45C[C]35CC[C]12C)C(O)=O
Name:1alpha,3beta-dihydroxy-14-methyl-23-oxo-5beta,14beta,17alpha-9,19-cycloergost-24(28)-ene-4alpha-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).