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BioLiP

PDB CCD ID: R41
Number of entries in BioLiP: 2
Chemical formula: C18 H19 Cl N4 O2
InChI: InChI=1S/C18H19ClN4O2/c19-13-7-12-8-15(18(24)23-5-3-21-4-6-23)25-17(12)14(10-13)11-1-2-22-16(20)9-11/h1-2,7,9-10,15,21H,3-6,8H2,(H2,20,22)/t15-/m1/s1
InChIKey: JGHCITCCEQEXTL-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cnc(cc1c2cc(cc3c2OC(C3)C(=O)N4CCNCC4)Cl)N
OpenEye OEToolkits 2.0.7c1cnc(cc1c2cc(cc3c2O[C@H](C3)C(=O)N4CCNCC4)Cl)N
ACDLabs 12.01c1(cc(ccn1)c2cc(cc3c2OC(C3)C(=O)N4CCNCC4)Cl)N
CACTVS 3.385Nc1cc(ccn1)c2cc(Cl)cc3C[C@@H](Oc23)C(=O)N4CCNCC4
CACTVS 3.385Nc1cc(ccn1)c2cc(Cl)cc3C[CH](Oc23)C(=O)N4CCNCC4
Name:[(2R)-7-(2-aminopyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-yl](piperazin-1-yl)methanone
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)(download the PDF file).
  • 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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