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BioLiP

PDB CCD ID: 6B4
Number of entries in BioLiP: 1
Chemical formula: C21 H26 N4 O2 S
InChI: InChI=1S/C21H26N4O2S/c1-28-19-7-3-2-5-17(19)18-6-4-12-25(18)20(26)14-24-21(27)23-13-15-8-10-16(22)11-9-15/h2-3,5,7-11,18H,4,6,12-14,22H2,1H3,(H2,23,24,27)/t18-/m1/s1
InChIKey: BWOIOAFNMATNEP-GOSISDBHSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(N2C(c1c(SC)cccc1)CCC2)CNC(=O)NCc3ccc(N)cc3
OpenEye OEToolkits 1.7.6CSc1ccccc1C2CCCN2C(=O)CNC(=O)NCc3ccc(cc3)N
CACTVS 3.370CSc1ccccc1[CH]2CCCN2C(=O)CNC(=O)NCc3ccc(N)cc3
CACTVS 3.370CSc1ccccc1[C@H]2CCCN2C(=O)CNC(=O)NCc3ccc(N)cc3
OpenEye OEToolkits 1.7.6CSc1ccccc1[C@H]2CCCN2C(=O)CNC(=O)NCc3ccc(cc3)N
Name:1-(4-aminobenzyl)-3-(2-{(2R)-2-[2-(methylsulfanyl)phenyl]pyrrolidin-1-yl}-2-oxoethyl)urea
ChEMBL: CHEMBL3798755
ZINC: ZINC000098208542
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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