SEQ2FUN

BioLiP

PDB CCD ID: SVM
Number of entries in BioLiP: 1
Chemical formula: C15 H21 N3 S
InChI: InChI=1S/C15H21N3S/c19-15(17-8-6-13-3-1-2-7-16-13)18-14-10-11-4-5-12(14)9-11/h1-3,7,11-12,14H,4-6,8-10H2,(H2,17,18,19)/t11-,12+,14+/m0/s1
InChIKey: OUSKFHAFKTWQAS-OUCADQQQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385S=C(NCCc1ccccn1)N[C@@H]2C[C@H]3CC[C@@H]2C3
OpenEye OEToolkits 2.0.6c1ccnc(c1)CCNC(=S)N[C@@H]2C[C@H]3CC[C@@H]2C3
CACTVS 3.385S=C(NCCc1ccccn1)N[CH]2C[CH]3CC[CH]2C3
OpenEye OEToolkits 2.0.6c1ccnc(c1)CCNC(=S)NC2CC3CCC2C3
Name:1-[(1~{R},2~{R},4~{S})-2-bicyclo[2.2.1]heptanyl]-3-(2-pyridin-2-ylethyl)thiourea
ZINC: ZINC000004307267
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).