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BioLiP

PDB CCD ID: CY9
Number of entries in BioLiP: 2
Chemical formula: C30 H37 N O6
InChI: InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9+,15-14+/t17-,18+,22-,23-,24+,25-,26+,29+,30+/m0/s1
InChIKey: SDZRWUKZFQQKKV-JHADDHBZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1CC=CC2C(C(=C)C(C3C2(C(C=CC(C1=O)(C)O)OC(=O)C)C(=O)NC3Cc4ccccc4)C)O
CACTVS 3.341C[C@H]1C/C=C/[C@H]2[C@H](O)C(=C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]23[C@H](OC(C)=O)/C=C/[C@@](C)(O)C1=O
OpenEye OEToolkits 1.5.0C[C@H]1C\C=C\[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2([C@@H](\C=C\[C@@](C1=O)(C)O)OC(=O)C)C(=O)N[C@H]3Cc4ccccc4)C)O
CACTVS 3.341C[CH]1CC=C[CH]2[CH](O)C(=C)[CH](C)[CH]3[CH](Cc4ccccc4)NC(=O)[C]23[CH](OC(C)=O)C=C[C](C)(O)C1=O
ACDLabs 10.04O=C1NC(C3C12C(C=CCC(C(=O)C(O)(C=CC2OC(=O)C)C)C)C(O)/C(=C)C3C)Cc4ccccc4
Name:(3S,3aR,4S,6S,6aR,7E,10S,12R,13E,15R,15aR)-3-benzyl-6,12-dihydroxy-4,10,12-trimethyl-5-methylidene-1,11-dioxo-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundeca[d]isoindol-15-yl acetate;
Cytochalasin D
ChEMBL: CHEMBL260287
ZINC: ZINC000100058047
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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