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BioLiP

PDB CCD ID: SXI
Number of entries in BioLiP: 2
Chemical formula: C17 H20 Cl N5 O3
InChI: InChI=1S/C17H20ClN5O3/c18-12-2-1-3-14(15(12)16-20-22-23-21-16)26-11-5-4-9-8-19-13(17(24)25)7-10(9)6-11/h1-3,9-11,13,19H,4-8H2,(H,24,25)(H,20,21,22,23)/t9-,10+,11-,13-/m0/s1
InChIKey: LAKQPSQCICNZII-NOHGZBONSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)Cl)c2[nH]nnn2)OC3CCC4CNC(CC4C3)C(=O)O
CACTVS 3.385OC(=O)[CH]1C[CH]2C[CH](CC[CH]2CN1)Oc3cccc(Cl)c3c4[nH]nnn4
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)Cl)c2[nH]nnn2)O[C@H]3CC[C@H]4CN[C@@H](C[C@H]4C3)C(=O)O
ACDLabs 12.01O=C(O)C4NCC3C(CC(Oc1c(c(Cl)ccc1)c2nnnn2)CC3)C4
CACTVS 3.385OC(=O)[C@@H]1C[C@H]2C[C@H](CC[C@H]2CN1)Oc3cccc(Cl)c3c4[nH]nnn4
Name:(3S,4aS,6S,8aR)-6-[3-chloro-2-(1H-tetrazol-5-yl)phenoxy]decahydroisoquinoline-3-carboxylic acid
ChEMBL: CHEMBL2103869
ZINC: ZINC000034339219
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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