SEQ2FUN

BioLiP

PDB CCD ID: FJ7
Number of entries in BioLiP: 1
Chemical formula: C30 H31 F N4 O3
InChI: InChI=1S/C30H31FN4O3/c1-38-27-11-10-19(16-20(27)18-34-12-14-35(15-13-34)26-9-5-3-7-23(26)31)28-29-22(17-25(33-28)30(36)37)21-6-2-4-8-24(21)32-29/h2-11,16,25,28,32-33H,12-15,17-18H2,1H3,(H,36,37)/t25-,28+/m1/s1
InChIKey: FUHCEERDBRGPQZ-NAKRPHOHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1ccc(cc1CN2CCN(CC2)c3ccccc3F)C4c5c(c6ccccc6[nH]5)CC(N4)C(=O)O
OpenEye OEToolkits 2.0.6COc1ccc(cc1CN2CCN(CC2)c3ccccc3F)[C@H]4c5c(c6ccccc6[nH]5)C[C@@H](N4)C(=O)O
CACTVS 3.385COc1ccc(cc1CN2CCN(CC2)c3ccccc3F)[C@@H]4N[C@H](Cc5c4[nH]c6ccccc56)C(O)=O
ACDLabs 12.01c1cccc(c1N2CCN(CC2)Cc3c(OC)ccc(c3)C6c5c(c4ccccc4n5)CC(N6)C(=O)O)F
CACTVS 3.385COc1ccc(cc1CN2CCN(CC2)c3ccccc3F)[CH]4N[CH](Cc5c4[nH]c6ccccc56)C(O)=O
Name:(1S,3R)-1-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid
ZINC: ZINC000057316926
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).