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BioLiP

PDB CCD ID: SC5
Number of entries in BioLiP: 2
Chemical formula: C18 H26 N4 O2
InChI: InChI=1S/C18H26N4O2/c1-13(15-5-3-2-4-6-15)21-18(20-12-17(23)24)22-16-9-7-14(11-19)8-10-16/h2-10,13,17-18,20-24H,11-12,19H2,1H3/t13-,18-/m1/s1
InChIKey: LPSXGZAUAOMRNU-FZKQIMNGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(c1ccccc1)NC(NCC(O)O)Nc2ccc(cc2)CN
ACDLabs 10.04OC(O)CNC(Nc1ccc(cc1)CN)NC(c2ccccc2)C
CACTVS 3.341C[C@@H](N[C@@H](NCC(O)O)Nc1ccc(CN)cc1)c2ccccc2
OpenEye OEToolkits 1.5.0C[C@H](c1ccccc1)NC(NCC(O)O)Nc2ccc(cc2)CN
CACTVS 3.341C[CH](N[CH](NCC(O)O)Nc1ccc(CN)cc1)c2ccccc2
Name:2-[((R)-{[4-(AMINOMETHYL)PHENYL]AMINO}{[(1R)-1-PHENYLETHYL]AMINO}METHYL)AMINO]ETHANE-1,1-DIOL;
SC45647
DrugBank: DB04778
ZINC: ZINC000019331258
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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