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BioLiP

PDB CCD ID: 1C2
Number of entries in BioLiP: 1
Chemical formula: C16 H23 N3 O6 S
InChI: InChI=1S/C16H23N3O6S/c1-16(2,3)25-15(21)19-9-11-7-12(18-26(22,23)24)6-5-10(11)8-13(19)14(20)17-4/h5-7,13,18H,8-9H2,1-4H3,(H,17,20)(H,22,23,24)/t13-/m0/s1
InChIKey: PPSSYXOFPICMQD-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(C)OC(=O)N1Cc2cc(ccc2CC1C(=O)NC)NS(=O)(=O)O
CACTVS 3.341CNC(=O)[CH]1Cc2ccc(N[S](O)(=O)=O)cc2CN1C(=O)OC(C)(C)C
OpenEye OEToolkits 1.5.0CC(C)(C)OC(=O)N1Cc2cc(ccc2C[C@H]1C(=O)NC)NS(=O)(=O)O
CACTVS 3.341CNC(=O)[C@@H]1Cc2ccc(N[S](O)(=O)=O)cc2CN1C(=O)OC(C)(C)C
ACDLabs 10.04O=S(=O)(O)Nc1ccc2c(c1)CN(C(=O)OC(C)(C)C)C(C(=O)NC)C2
Name:3(S)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER
ChEMBL: CHEMBL203517
DrugBank: DB06887
ZINC: ZINC000014952619
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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