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BioLiP

PDB CCD ID: 8V1
Number of entries in BioLiP: 1
Chemical formula: C24 H25 N5 O2
InChI: InChI=1S/C24H25N5O2/c1-28-15-21(16-13-26-29(2)14-16)20-12-19(9-10-23(20)28)31-18-7-5-17(6-8-18)27-24(30)22-4-3-11-25-22/h5-10,12-15,22,25H,3-4,11H2,1-2H3,(H,27,30)/t22-/m0/s1
InChIKey: JTIOFEOXCFFWJI-QFIPXVFZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1cc(cn1)c2cn(C)c3ccc(Oc4ccc(NC(=O)[CH]5CCCN5)cc4)cc23
OpenEye OEToolkits 1.7.6Cn1cc(c2c1ccc(c2)Oc3ccc(cc3)NC(=O)C4CCCN4)c5cnn(c5)C
OpenEye OEToolkits 1.7.6Cn1cc(c2c1ccc(c2)Oc3ccc(cc3)NC(=O)[C@@H]4CCCN4)c5cnn(c5)C
ACDLabs 12.01O=C(Nc4ccc(Oc2ccc3n(cc(c1cn(nc1)C)c3c2)C)cc4)C5NCCC5
CACTVS 3.385Cn1cc(cn1)c2cn(C)c3ccc(Oc4ccc(NC(=O)[C@@H]5CCCN5)cc4)cc23
Name:(2S)-N-[4-[1-METHYL-3-(1-METHYLPYRAZOL-4-YL)INDOL-5-YL]OXYPHENYL]PYRROLIDINE-2-CARBOXAMIDE
ChEMBL: CHEMBL3421731
ZINC: ZINC000231375178
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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