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BioLiP

PDB CCD ID: GYN
Number of entries in BioLiP: 10
Chemical formula: C32 H47 N O4
InChI: InChI=1S/C32H47NO4/c1-19-8-6-9-29-32(13-7-15-33-29)14-12-25(28-18-22(4)31(35)37-28)23(5)26(32)17-20(2)27(34)11-10-24-16-21(3)30(19)36-24/h8,17,21-22,24,26-28,30,34H,6-7,9-16,18H2,1-5H3/b19-8+,20-17+/t21-,22+,24+,26+,27+,28+,30+,32+/m1/s1
InChIKey: LFQBHRXYGKMZFS-XGHAUHBHSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C5OC(C3=C(C2C=C(C(O)CCC4OC(C(=CCCC1=NCCCC12CC3)C)C(C)C4)C)C)CC5C
CACTVS 3.352C[C@@H]1C[C@@H]2CC[C@H](O)C(=C/[C@H]3C(=C(CC[C@@]34CCCN=C4CC/C=C(C)/[C@@H]1O2)[C@@H]5C[C@H](C)C(=O)O5)C)/C
OpenEye OEToolkits 1.6.1CC1CC2CCC(C(=CC3C(=C(CCC34CCCN=C4CCC=C(C1O2)C)C5CC(C(=O)O5)C)C)C)O
OpenEye OEToolkits 1.6.1C[C@@H]1C[C@@H]2CC[C@@H](/C(=C/[C@H]3C(=C(CC[C@@]34CCCN=C4CC\C=C(\[C@@H]1O2)/C)[C@@H]5C[C@@H](C(=O)O5)C)C)/C)O
CACTVS 3.352C[CH]1C[CH]2CC[CH](O)C(=C[CH]3C(=C(CC[C]34CCCN=C4CCC=C(C)[CH]1O2)[CH]5C[CH](C)C(=O)O5)C)C
Name:GYMNODIMINE A
ZINC: ZINC000082874037
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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