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BioLiP

PDB CCD ID: 1PU
Number of entries in BioLiP: 2
Chemical formula: C17 H16 N4 O2
InChI: InChI=1S/C17H16N4O2/c22-16-11-5-3-6-12(15(11)13-7-4-10-21(13)16)19-17(23)20-14-8-1-2-9-18-14/h1-3,5-6,8-9,13H,4,7,10H2,(H2,18,19,20,23)/t13-/m1/s1
InChIKey: KLVYMYQTRZCMLE-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccnc(c1)NC(=O)Nc2cccc3c2[C@H]4CCCN4C3=O
CACTVS 3.341O=C(Nc1ccccn1)Nc2cccc3C(=O)N4CCC[CH]4c23
OpenEye OEToolkits 1.5.0c1ccnc(c1)NC(=O)Nc2cccc3c2C4CCCN4C3=O
CACTVS 3.341O=C(Nc1ccccn1)Nc2cccc3C(=O)N4CCC[C@@H]4c23
ACDLabs 10.04O=C3c1c(c(ccc1)NC(=O)Nc2ncccc2)C4N3CCC4
Name:1-(5-OXO-2,3,5,9B-TETRAHYDRO-1H-PYRROLO[2,1-A]ISOINDOL-9-YL)-3-PYRIDIN-2-YL-UREA;
N'-(PYRROLIDINO[2,1-B]ISOINDOLIN-4-ON-8-YL)-N-(PYRIDIN-2-YL)UREA
ChEMBL: CHEMBL141247
DrugBank: DB04186
ZINC: ZINC000003591058
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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