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BioLiP

PDB CCD ID: 4EA
Number of entries in BioLiP: 1
Chemical formula: C23 H22 N4 O
InChI: InChI=1S/C23H22N4O/c24-20(12-19-14-27-23-4-2-1-3-22(19)23)16-28-21-11-18(13-26-15-21)6-5-17-7-9-25-10-8-17/h1-11,13-15,20,27H,12,16,24H2/b6-5+/t20-/m0/s1
InChIKey: SGHXFHRRWFLILP-XJDXJNMNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)CC(COc3cc(cnc3)C=Cc4ccncc4)N
CACTVS 3.341N[C@H](COc1cncc(\C=C\c2ccncc2)c1)Cc3c[nH]c4ccccc34
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)C[C@@H](COc3cc(cnc3)\C=C\c4ccncc4)N
ACDLabs 10.04n1ccc(cc1)\C=C\c4cc(OCC(N)Cc3c2ccccc2nc3)cnc4
CACTVS 3.341N[CH](COc1cncc(C=Cc2ccncc2)c1)Cc3c[nH]c4ccccc34
Name:(1S)-2-(1H-INDOL-3-YL)-1-[({5-[(E)-2-PYRIDIN-4-YLVINYL]PYRIDIN-3-YL}OXY)METHYL]ETHYLAMINE
ChEMBL: CHEMBL383541
DrugBank: DB07107
ZINC: ZINC000014957382
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)(download the PDF file).
  • 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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