SEQ2FUN

BioLiP

PDB CCD ID: A1A7R
Number of entries in BioLiP: 0
Chemical formula: C34 H43 N5 O5
InChI: InChI=1S/C34H43N5O5/c1-31-19-32-11-12-34(31,43-3)29(33(32)13-14-38(2)26(32)15-21-9-10-23(40)17-24(21)33)39(27(31)20-7-5-4-6-8-20)44-30-36-18-22(37-30)16-25(35)28(41)42/h4-10,17-18,25-27,29-30,36-37,40H,11-16,19,35H2,1-3H3,(H,41,42)/t25-,26+,27+,29-,30-,31-,32+,33-,34-/m0/s1
InChIKey: QGCJRICIJYYSCE-ILKMKNGGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0C[C@@]12C[C@@]34CC[C@@]1([C@H]([C@@]35CCN([C@@H]4Cc6c5cc(cc6)O)C)N([C@@H]2c7ccccc7)O[C@H]8NC=C(N8)C[C@@H](C(=O)O)N)OC
OpenEye OEToolkits 3.1.0.0CC12CC34CCC1(C(C35CCN(C4Cc6c5cc(cc6)O)C)N(C2c7ccccc7)OC8NC=C(N8)CC(C(=O)O)N)OC
CACTVS 3.385CO[C@]12CC[C@]34C[C@@]1(C)[C@H](N(O[C@H]5NC=C(C[C@H](N)C(O)=O)N5)[C@H]2[C@@]36CCN(C)[C@@H]4Cc7ccc(O)cc67)c8ccccc8
ACDLabs 14.52O=C(O)C(N)CC=1NC(NC=1)ON1C(c2ccccc2)C2(C)CC34CCC2(OC)C1C14CCN(C)C3Cc2ccc(O)cc21
CACTVS 3.385CO[C]12CC[C]34C[C]1(C)[CH](N(O[CH]5NC=C(C[CH](N)C(O)=O)N5)[CH]2[C]36CCN(C)[CH]4Cc7ccc(O)cc67)c8ccccc8
Name:3-[(2S)-2-{[(2R,3S,3aR,5aS,6R,11bR,11cS)-10-hydroxy-3a-methoxy-3,14-dimethyl-2-phenyl-2,3,3a,4,5,6,7,11c-octahydro-1H-6,11b-(epiminoethano)-3,5a-methanonaphtho[2,1-g]indol-1-yl]oxy}-2,3-dihydro-1H-imidazol-4-yl]-L-alanine

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).