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BioLiP

PDB CCD ID: 517
Number of entries in BioLiP: 1
Chemical formula: C15 H14 N4 O2
InChI: InChI=1S/C15H14N4O2/c1-8(11-3-2-6-17-11)13-10-7-9(18-15(16)21)4-5-12(10)19-14(13)20/h2-8,17H,1H3,(H3,16,18,21)/t8-/m0/s1
InChIKey: KJDBLWKTHMHALD-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(c1ccc[nH]1)C2=C3C=C(C=CC3=NC2=O)NC(=O)N
CACTVS 3.341C[CH](c1[nH]ccc1)C2=C3C=C(NC(N)=O)C=CC3=NC2=O
ACDLabs 10.04O=C(N)NC3=CC=1C(=NC(=O)C=1C(c2cccn2)C)C=C3
CACTVS 3.341C[C@@H](c1[nH]ccc1)C2=C3C=C(NC(N)=O)C=CC3=NC2=O
Name:1-{2-OXO-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-5-YL}UREA
DrugBank: DB07132
ZINC: ZINC000016052364
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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