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BioLiP

PDB CCD ID: 896
Number of entries in BioLiP: 1
Chemical formula: C21 H29 N3 O2
InChI: InChI=1S/C21H29N3O2/c1-6-24(15(2)3)21(25)18-11-16(4)12-20(13-18)26-14-17(5)23-19-7-9-22-10-8-19/h7-13,15,17H,6,14H2,1-5H3,(H,22,23)/t17-/m0/s1
InChIKey: JMPSZYHYDMQFEO-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCN(C(C)C)C(=O)c1cc(cc(c1)OCC(C)Nc2ccncc2)C
CACTVS 3.341CCN(C(C)C)C(=O)c1cc(C)cc(OC[C@H](C)Nc2ccncc2)c1
OpenEye OEToolkits 1.5.0CCN(C(C)C)C(=O)c1cc(cc(c1)OC[C@H](C)Nc2ccncc2)C
CACTVS 3.341CCN(C(C)C)C(=O)c1cc(C)cc(OC[CH](C)Nc2ccncc2)c1
ACDLabs 10.04O=C(N(C(C)C)CC)c2cc(OCC(Nc1ccncc1)C)cc(c2)C
Name:N-ETHYL-N-ISOPROPYL-3-METHYL-5-{[(2S)-2-(PYRIDIN-4-YLAMINO)PROPYL]OXY}BENZAMIDE
ChEMBL: CHEMBL1230612
DrugBank: DB07279
ZINC: ZINC000000602556
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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