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BioLiP

PDB CCD ID: R0G
Number of entries in BioLiP: 4
Chemical formula: C21 H23 N3 O
InChI: InChI=1S/C21H23N3O/c22-13-15-7-9-18(10-8-15)25-21-19-6-2-1-4-16(19)12-20(21)24-11-3-5-17(23)14-24/h1-2,4,6-10,17,20-21H,3,5,11-12,14,23H2/t17-,20-,21-/m1/s1
InChIKey: IVKKIBLLVHIRDV-DUXKGJEZSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c21c(cccc1)C(C(C2)N3CCCC(C3)N)Oc4ccc(cc4)C#N
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CC(C2Oc3ccc(cc3)C#N)N4CCCC(C4)N
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C[C@H]([C@@H]2Oc3ccc(cc3)C#N)N4CCC[C@H](C4)N
CACTVS 3.385N[CH]1CCCN(C1)[CH]2Cc3ccccc3[CH]2Oc4ccc(cc4)C#N
CACTVS 3.385N[C@@H]1CCCN(C1)[C@@H]2Cc3ccccc3[C@H]2Oc4ccc(cc4)C#N
Name:4-({(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl}oxy)benzonitrile
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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