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BioLiP

PDB CCD ID: Q9J
Number of entries in BioLiP: 2
Chemical formula: C17 H17 N5 O2 S
InChI: InChI=1S/C17H17N5O2S/c18-16(24)14-15(9-1-2-13-11(5-9)19-7-25-13)21-22-6-8-3-10(12(23)4-8)20-17(14)22/h1-2,5,7-8,10,12,20,23H,3-4,6H2,(H2,18,24)/t8-,10+,12+/m1/s1
InChIKey: IYLHBITVRJLWLH-QRTLGDNMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=O)c1c2N[C@H]3C[C@H](C[C@@H]3O)Cn2nc1c4ccc5scnc5c4
OpenEye OEToolkits 2.0.7c1cc2c(cc1c3c(c4n(n3)C[C@@H]5C[C@H](N4)[C@H](C5)O)C(=O)N)ncs2
CACTVS 3.385NC(=O)c1c2N[CH]3C[CH](C[CH]3O)Cn2nc1c4ccc5scnc5c4
OpenEye OEToolkits 2.0.7c1cc2c(cc1c3c(c4n(n3)CC5CC(N4)C(C5)O)C(=O)N)ncs2
ACDLabs 12.01C5C4Cn3c(c(C(N)=O)c(c2cc1c(scn1)cc2)n3)NC(C4)C5O
Name:(5S,6S,8R)-2-(1,3-benzothiazol-5-yl)-6-hydroxy-4,5,6,7,8,9-hexahydro-5,8-methanopyrazolo[1,5-a][1,3]diazocine-3-carboxamide
ChEMBL: CHEMBL4527824
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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