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BioLiP

PDB CCD ID: 2X4
Number of entries in BioLiP: 1
Chemical formula: C19 H18 Cl N3 O3
InChI: InChI=1S/C19H18ClN3O3/c20-13-5-12(7-22-8-13)11-1-2-16-15(6-11)19(10-25-18(21)23-19)14-3-4-24-9-17(14)26-16/h1-2,5-8,14,17H,3-4,9-10H2,(H2,21,23)/t14-,17-,19-/m1/s1
InChIKey: BGRWOLNAPSRJIS-LSBZLQRGSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1cc(cnc1)c5cc3c(OC4COCCC4C32N=C(OC2)N)cc5
CACTVS 3.385NC1=N[C]2(CO1)[CH]3CCOC[CH]3Oc4ccc(cc24)c5cncc(Cl)c5
CACTVS 3.385NC1=N[C@]2(CO1)[C@@H]3CCOC[C@H]3Oc4ccc(cc24)c5cncc(Cl)c5
OpenEye OEToolkits 1.7.6c1cc2c(cc1c3cc(cnc3)Cl)C4(COC(=N4)N)C5CCOCC5O2
OpenEye OEToolkits 1.7.6c1cc2c(cc1c3cc(cnc3)Cl)[C@@]4(COC(=N4)N)[C@@H]5CCOC[C@H]5O2
Name:(4R,4a'S,10a'S)-7'-(5-chloropyridin-3-yl)-3',4',4a',10a'-tetrahydro-1'H-spiro[1,3-oxazole-4,5'-pyrano[3,4-b]chromen]-2-amine
ChEMBL: CHEMBL3265330
ZINC: ZINC000098208342
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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