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BioLiP

PDB CCD ID: J0G
Number of entries in BioLiP: 1
Chemical formula: C23 H26 N4 O2
InChI: InChI=1S/C23H26N4O2/c1-16(18-4-3-5-20(14-18)29-2)27-23(28)21-7-6-19(15-22(21)26-13-10-24)17-8-11-25-12-9-17/h3-9,11-12,14-16,26H,10,13,24H2,1-2H3,(H,27,28)/t16-/m1/s1
InChIKey: DVHXGAIYRHHWGU-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(c1cccc(c1)OC)NC(=O)c2ccc(cc2NCCN)c3ccncc3
OpenEye OEToolkits 2.0.6C[C@H](c1cccc(c1)OC)NC(=O)c2ccc(cc2NCCN)c3ccncc3
CACTVS 3.385COc1cccc(c1)[CH](C)NC(=O)c2ccc(cc2NCCN)c3ccncc3
CACTVS 3.385COc1cccc(c1)[C@@H](C)NC(=O)c2ccc(cc2NCCN)c3ccncc3
ACDLabs 12.01N(C(c2c(cc(c1ccncc1)cc2)NCCN)=O)C(c3cc(OC)ccc3)C
Name:2-[(2-aminoethyl)amino]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(pyridin-4-yl)benzamide
ChEMBL: CHEMBL4572198
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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