SEQ2FUN

BioLiP

PDB CCD ID: A1EIM
Number of entries in BioLiP: 2
Chemical formula: C32 H43 N O4
InChI: InChI=1S/C32H43NO4/c1-27(2)11-13-32(26(36)37-8)14-12-31(7)24(20(32)17-27)21(34)15-23-29(5)16-19(18-33)25(35)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3/t20-,22-,24+,29-,30+,31+,32-/m0/s1
InChIKey: WPTTVJLTNAWYAO-IIHRHBSVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@]12CC[C@]3(CCC(C[C@H]3[C@@H]1C(=O)C=C4[C@]2(CC[C@@H]5[C@@]4(C=C(C(=O)C5(C)C)C#N)C)C)(C)C)C(=O)OC
CACTVS 3.385COC(=O)[C]12CCC(C)(C)C[CH]1[CH]3C(=O)C=C4[C](C)(CC[CH]5C(C)(C)C(=O)C(=C[C]45C)C#N)[C]3(C)CC2
CACTVS 3.385COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@@H]3C(=O)C=C4[C@@](C)(CC[C@H]5C(C)(C)C(=O)C(=C[C@]45C)C#N)[C@]3(C)CC2
OpenEye OEToolkits 2.0.7CC1(CCC2(CCC3(C(C2C1)C(=O)C=C4C3(CCC5C4(C=C(C(=O)C5(C)C)C#N)C)C)C)C(=O)OC)C
Name:methyl (4aS,6aR,6bS,8aR,12aS,14aS,14bS}-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-bis(oxidanylidene)-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate;
methyl (4aS,6aR,6bS,8aR,12aS,14aS,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
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).