SEQ2FUN

BioLiP

PDB CCD ID: CVV
Number of entries in BioLiP: 2
Chemical formula: C27 H27 I N2 O3
InChI: InChI=1S/C27H27IN2O3/c28-18-3-1-2-17(12-18)26(32)29-20-8-7-19-21-13-16-6-9-22(31)24-23(16)27(19,25(20)33-24)10-11-30(21)14-15-4-5-15/h1-3,6-9,12,15,19-21,25,31H,4-5,10-11,13-14H2,(H,29,32)/t19-,20+,21+,25-,27-/m0/s1
InChIKey: WTIFKSFIQUZRRN-JXGKSYOJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Oc1ccc2C[CH]3[CH]4C=C[CH](NC(=O)c5cccc(I)c5)[CH]6Oc1c2[C]46CCN3CC7CC7
ACDLabs 12.01N(C4C=CC1C2Cc6ccc(c5c6C1(CCN2CC3CC3)C4O5)O)C(c7cc(ccc7)I)=O
CACTVS 3.385Oc1ccc2C[C@@H]3[C@@H]4C=C[C@@H](NC(=O)c5cccc(I)c5)[C@@H]6Oc1c2[C@]46CCN3CC7CC7
OpenEye OEToolkits 2.0.6c1cc(cc(c1)I)C(=O)N[C@@H]2C=C[C@H]3[C@H]4Cc5ccc(c6c5[C@]3([C@H]2O6)CCN4CC7CC7)O
OpenEye OEToolkits 2.0.6c1cc(cc(c1)I)C(=O)NC2C=CC3C4Cc5ccc(c6c5C3(C2O6)CCN4CC7CC7)O
Name:N-[(5alpha,6beta)-17-(cyclopropylmethyl)-3-hydroxy-7,8-didehydro-4,5-epoxymorphinan-6-yl]-3-iodobenzamide
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).