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BioLiP

PDB CCD ID: QGG
Number of entries in BioLiP: 7
Chemical formula: C15 H16 Cl N5 O4 S
InChI: InChI=1S/C15H16ClN5O4S/c16-11-7-19-13(20-15(17)18)10-6-8(3-4-9(10)11)26(24,25)21-5-1-2-12(21)14(22)23/h3-4,6-7,12H,1-2,5H2,(H,22,23)(H4,17,18,19,20)/t12-/m1/s1
InChIKey: MWEYSFQTTAFUFL-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2c(cc1S(=O)(=O)N3CCCC3C(=O)O)c(ncc2Cl)N=C(N)N
OpenEye OEToolkits 1.5.0c1cc2c(cc1S(=O)(=O)N3CCC[C@@H]3C(=O)O)c(ncc2Cl)N=C(N)N
ACDLabs 10.04O=C(O)C3N(S(=O)(=O)c2cc1c(/N=C(\N)N)ncc(Cl)c1cc2)CCC3
CACTVS 3.341NC(N)=Nc1ncc(Cl)c2ccc(cc12)[S](=O)(=O)N3CCC[CH]3C(O)=O
CACTVS 3.341NC(N)=Nc1ncc(Cl)c2ccc(cc12)[S](=O)(=O)N3CCC[C@@H]3C(O)=O
Name:1-({4-CHLORO-1-[(DIAMINOMETHYLIDENE)AMINO]ISOQUINOLIN-7-YL}SULFONYL)-D-PROLINE
ChEMBL: CHEMBL227990
ZINC: ZINC000003972703
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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