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BioLiP

PDB CCD ID: 4L7
Number of entries in BioLiP: 3
Chemical formula: C17 H14 Br N3 O2 S
InChI: InChI=1S/C17H14BrN3O2S/c18-15-4-3-14(24-15)16(22)12-7-19-6-11(12)9-1-2-10-13(5-9)20-8-21-17(10)23/h1-5,8,11-12,19H,6-7H2,(H,20,21,23)/t11-,12+/m1/s1
InChIKey: ZYTJGVHIDBAIRI-NEPJUHHUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Brc1sc(cc1)C(=O)[C@H]2CNC[C@@H]2c3ccc4C(=O)NC=Nc4c3
OpenEye OEToolkits 1.9.2c1cc2c(cc1C3CNCC3C(=O)c4ccc(s4)Br)N=CNC2=O
CACTVS 3.385Brc1sc(cc1)C(=O)[CH]2CNC[CH]2c3ccc4C(=O)NC=Nc4c3
ACDLabs 12.01C(=O)(C1C(CNC1)c3cc2N=CNC(=O)c2cc3)c4ccc(Br)s4
OpenEye OEToolkits 1.9.2c1cc2c(cc1[C@H]3CNC[C@@H]3C(=O)c4ccc(s4)Br)N=CNC2=O
Name:7-{(3S,4R)-4-[(5-bromothiophen-2-yl)carbonyl]pyrrolidin-3-yl}quinazolin-4(3H)-one
ZINC: ZINC000263621371
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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