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BioLiP

PDB CCD ID: 6SI
Number of entries in BioLiP: 2
Chemical formula: C14 H23 N8 O2 S
InChI: InChI=1S/C14H22N8O2S/c15-8-21-3-1-9(6-21)13(24)19-14-18-10-2-4-22(7-11(10)25-14)12(23)5-17-20-16/h8-9,15,17,20H,1-7,16H2,(H,18,19,24)/p+1/b15-8+/t9-/m0/s1
InChIKey: SIHVOGFUBUCGRF-HVIDBACLSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385N[NH2+]NCC(=O)N1CCc2nc(NC(=O)[CH]3CCN(C3)C=N)sc2C1
OpenEye OEToolkits 2.0.7C1CN(Cc2c1nc(s2)NC(=O)C3CCN(C3)C=N)C(=O)CN[NH2+]N
OpenEye OEToolkits 2.0.7[H]/N=C/N1CC[C@@H](C1)C(=O)Nc2nc3c(s2)CN(CC3)C(=O)CN[NH2+]N
CACTVS 3.385N[NH2+]NCC(=O)N1CCc2nc(NC(=O)[C@H]3CCN(C3)C=N)sc2C1
Name:(3~{S})-~{N}-[5-[2-[(azanylidene-$l^{4}-azanylidene)amino]ethanoyl]-6,7-dihydro-4~{H}-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1-(iminomethyl)pyrrolidine-3-carboxamide
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)(download the PDF file).
  • 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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