SEQ2FUN

BioLiP

PDB CCD ID: 8QY
Number of entries in BioLiP: 3
Chemical formula: C19 H27 N3 O2 S
InChI: InChI=1S/C19H27N3O2S/c1-14(10-16-8-9-25-13-16)21-19(24)20-12-17(22(2)3)11-15-4-6-18(23)7-5-15/h4-9,13-14,17,23H,10-12H2,1-3H3,(H2,20,21,24)/t14-,17-/m0/s1
InChIKey: MEDBIJOVZJEMBI-YOEHRIQHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(Cc1ccsc1)NC(=O)NCC(Cc2ccc(cc2)O)N(C)C
CACTVS 3.385C[CH](Cc1cscc1)NC(=O)NC[CH](Cc2ccc(O)cc2)N(C)C
CACTVS 3.385C[C@@H](Cc1cscc1)NC(=O)NC[C@H](Cc2ccc(O)cc2)N(C)C
OpenEye OEToolkits 2.0.7C[C@@H](Cc1ccsc1)NC(=O)NC[C@H](Cc2ccc(cc2)O)N(C)C
ACDLabs 12.01Oc1ccc(cc1)CC(CNC(=O)NC(C)Cc1ccsc1)N(C)C
Name:N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-N'-[(2S)-1-(thiophen-3-yl)propan-2-yl]urea
ChEMBL: CHEMBL4467777
DrugBank: DB14030
ZINC: ZINC000642814910
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).