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BioLiP

PDB CCD ID: 66R
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+/m0/s1
InChIKey: FUHCEERDBRGPQZ-LBNVMWSVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4COc1ccc(cc1CN2CCN(CC2)c3ccccc3F)C4c5c(c6ccccc6[nH]5)CC(N4)C(=O)O
ACDLabs 12.01c1cccc(c1N2CCN(CC2)Cc3c(OC)ccc(c3)C5c4nc6c(c4CC(N5)C(O)=O)cccc6)F
OpenEye OEToolkits 2.0.4COc1ccc(cc1CN2CCN(CC2)c3ccccc3F)[C@@H]4c5c(c6ccccc6[nH]5)C[C@H](N4)C(=O)O
CACTVS 3.385COc1ccc(cc1CN2CCN(CC2)c3ccccc3F)[CH]4N[CH](Cc5c4[nH]c6ccccc56)C(O)=O
CACTVS 3.385COc1ccc(cc1CN2CCN(CC2)c3ccccc3F)[C@H]4N[C@@H](Cc5c4[nH]c6ccccc56)C(O)=O
Name:trans-Ned 19;
(1R,3S)-1-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxy lic acid
ChEMBL: CHEMBL1222013
ZINC: ZINC000057316927
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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