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BioLiP

PDB CCD ID: 2SJ
Number of entries in BioLiP: 1
Chemical formula: C21 H23 N O6
InChI: InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-18(26-2)20(27-3)21(28-4)19(12)13-6-8-16(24)17(25)10-14(13)15/h6,8-10,15H,5,7H2,1-4H3,(H,22,23)(H,24,25)/t15-/m0/s1
InChIKey: PRGILOMAMBLWNG-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=O)N[C@H]1CCc2cc(c(c(c2C3=CC=C(C(=O)C=C13)O)OC)OC)OC
CACTVS 3.385COc1cc2CC[CH](NC(C)=O)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)O
OpenEye OEToolkits 1.7.6CC(=O)NC1CCc2cc(c(c(c2C3=CC=C(C(=O)C=C13)O)OC)OC)OC
ACDLabs 12.01O=C3C=C2C(c1c(cc(OC)c(OC)c1OC)CCC2NC(=O)C)=CC=C3O
CACTVS 3.385COc1cc2CC[C@H](NC(C)=O)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)O
Name:N-[(7S)-10-hydroxy-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide;
Colchiceine
ChEMBL: CHEMBL142588
ZINC: ZINC000002040495
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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