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BioLiP

PDB CCD ID: 2PU
Number of entries in BioLiP: 1
Chemical formula: C19 H22 N6 O2
InChI: InChI=1S/C19H22N6O2/c26-18-11-4-1-5-13(17(11)15-7-3-9-25(15)18)21-19(27)22-16-10-14(23-24-16)12-6-2-8-20-12/h1,4-5,10,12,15,20H,2-3,6-9H2,(H3,21,22,23,24,27)/t12-,15-/m0/s1
InChIKey: IWOOJEZSDPRYAZ-WFASDCNBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2c(c(c1)NC(=O)Nc3cc([nH]n3)C4CCCN4)C5CCCN5C2=O
OpenEye OEToolkits 1.5.0c1cc2c(c(c1)NC(=O)Nc3cc([nH]n3)[C@@H]4CCCN4)[C@@H]5CCCN5C2=O
ACDLabs 10.04O=C2c1cccc(c1C3N2CCC3)NC(=O)Nc4nnc(c4)C5NCCC5
CACTVS 3.341O=C(Nc1cc([nH]n1)[CH]2CCCN2)Nc3cccc4C(=O)N5CCC[CH]5c34
CACTVS 3.341O=C(Nc1cc([nH]n1)[C@@H]2CCCN2)Nc3cccc4C(=O)N5CCC[C@H]5c34
Name:1-(5-OXO-2,3,5,9B-TETRAHYDRO-1H-PYRROLO[2,1-A]ISOINDOL-9-YL)-3-(5-PYRROLIDIN-2-YL-1H-PYRAZOL-3-YL)-UREA;
N'-(PYRROLIDINO[2,1-B]ISOINDOLIN-4-ON-8-YL)-N-(5-(PYRROLIDIN-2-YL)PYRAZOL-3-YL)UREA
ChEMBL: CHEMBL359020
DrugBank: DB06976
ZINC: ZINC000005974264
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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