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BioLiP

PDB CCD ID: ERM
Number of entries in BioLiP: 7
Chemical formula: C33 H35 N5 O5
InChI: InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1
InChIKey: XCGSFFUVFURLIX-VFGNJEKYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)Cc4ccccc4)NC(=O)[C@H]5CN([C@@H]6Cc7c[nH]c8c7c(ccc8)C6=C5)C
CACTVS 3.370CN1C[C@@H](C=C2[C@H]1Cc3c[nH]c4cccc2c34)C(=O)N[C@]5(C)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C5=O
CACTVS 3.370CN1C[CH](C=C2[CH]1Cc3c[nH]c4cccc2c34)C(=O)N[C]5(C)O[C]6(O)[CH]7CCCN7C(=O)[CH](Cc8ccccc8)N6C5=O
OpenEye OEToolkits 1.7.6CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)Cc4ccccc4)NC(=O)C5CN(C6Cc7c[nH]c8c7c(ccc8)C6=C5)C
ACDLabs 12.01O=C6N7C(C(=O)N1CCCC1C7(O)OC6(NC(=O)C5C=C4c2cccc3c2c(cn3)CC4N(C)C5)C)Cc8ccccc8
Name:Ergotamine
ChEMBL: CHEMBL442
DrugBank: DB00696
ZINC: ZINC000052955754
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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