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BioLiP

PDB CCD ID: QMN
Number of entries in BioLiP: 2
Chemical formula: C27 H24 N4 O4
InChI: InChI=1S/C27H24N4O4/c1-2-34-26(33)25-24-17(14-28-25)22(23-20(29-24)11-6-12-21(23)32)15-7-5-8-16(13-15)35-27-30-18-9-3-4-10-19(18)31-27/h3-5,7-10,13-14,22,28-29H,2,6,11-12H2,1H3,(H,30,31)/t22-/m0/s1
InChIKey: YXMQIWJYPNBZJS-QFIPXVFZSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(OCC)c3c2NC1=C(C(=O)CCC1)C(c2cn3)c6cc(Oc5nc4ccccc4n5)ccc6
CACTVS 3.385CCOC(=O)c1[nH]cc2[CH](c3cccc(Oc4[nH]c5ccccc5n4)c3)C6=C(CCCC6=O)Nc12
CACTVS 3.385CCOC(=O)c1[nH]cc2[C@H](c3cccc(Oc4[nH]c5ccccc5n4)c3)C6=C(CCCC6=O)Nc12
OpenEye OEToolkits 1.7.6CCOC(=O)c1c2c(c[nH]1)[C@@H](C3=C(N2)CCCC3=O)c4cccc(c4)Oc5[nH]c6ccccc6n5
OpenEye OEToolkits 1.7.6CCOC(=O)c1c2c(c[nH]1)C(C3=C(N2)CCCC3=O)c4cccc(c4)Oc5[nH]c6ccccc6n5
Name:ethyl (9S)-9-[3-(1H-benzimidazol-2-yloxy)phenyl]-8-oxo-4,5,6,7,8,9-hexahydro-2H-pyrrolo[3,4-b]quinoline-3-carboxylate
ChEMBL: CHEMBL3393498
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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