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BioLiP

PDB CCD ID: A53
Number of entries in BioLiP: 1
Chemical formula: C29 H25 N5 O2
InChI: InChI=1S/C29H25N5O2/c30-21(10-20-15-33-27-6-2-1-5-24(20)27)17-36-23-11-19(14-31-16-23)18-7-8-28-25(12-18)26(29(35)34-28)13-22-4-3-9-32-22/h1-9,11-16,21,32-33H,10,17,30H2,(H,34,35)/b26-13-/t21-/m0/s1
InChIKey: DQMKXCKXZQEVJU-VHLXNKDGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)CC(COc3cc(cnc3)c4ccc5c(c4)C(=Cc6ccc[nH]6)C(=O)N5)N
CACTVS 3.341N[CH](COc1cncc(c1)c2ccc3NC(=O)C(=Cc4[nH]ccc4)c3c2)Cc5c[nH]c6ccccc56
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)C[C@@H](COc3cc(cnc3)c4ccc5c(c4)/C(=C/c6ccc[nH]6)/C(=O)N5)N
CACTVS 3.341N[C@H](COc1cncc(c1)c2ccc3NC(=O)\C(=C/c4[nH]ccc4)c3c2)Cc5c[nH]c6ccccc56
ACDLabs 10.04O=C3C(=C\c1cccn1)/c2cc(ccc2N3)c6cc(OCC(N)Cc5c4ccccc4nc5)cnc6
Name:5-{5-[(S)-2-AMINO-3-(1H-INDOL-3-YL)-PROPOXYL]-PYRIDIN-3-YL}-3-[1-(1H-PYRROL-2-YL)-METH-(Z)-YLIDENE]-1,3-DIHYDRO-INDOL-2-ONE
ChEMBL: CHEMBL1230726
ZINC: ZINC000006718486
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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