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BioLiP

PDB CCD ID: OI1
Number of entries in BioLiP: 4
Chemical formula: C32 H35 N3 O5
InChI: InChI=1S/C32H35N3O5/c1-2-5-27(30(38)33-17-16-21-8-12-25(36)13-9-21)35-29(18-22-10-14-26(37)15-11-22)31(39)34-20-24-7-4-3-6-23(24)19-28(34)32(35)40/h3-4,6-15,27-29H,2,5,16-20H2,1H3,(H3,33,36,37,38)/t27-,28-,29-/m0/s1
InChIKey: GSRXSLSGKZHATI-AWCRTANDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCC[C@@H](C(=O)NCCc1ccc(O)cc1)[N+]2=C([O-])[C@@H]3Cc4ccccc4CN3C(=O)[C@@H]2Cc5ccc(O)cc5
OpenEye OEToolkits 1.5.0CCC[C@@H](C(=O)NCCc1ccc(cc1)O)[N+]2=C([C@@H]3Cc4ccccc4CN3C(=O)[C@@H]2Cc5ccc(cc5)O)[O-]
CACTVS 3.341CCC[CH](C(=O)NCCc1ccc(O)cc1)[N+]2=C([O-])[CH]3Cc4ccccc4CN3C(=O)[CH]2Cc5ccc(O)cc5
OpenEye OEToolkits 1.5.0CCCC(C(=O)NCCc1ccc(cc1)O)[N+]2=C(C3Cc4ccccc4CN3C(=O)C2Cc5ccc(cc5)O)[O-]
ACDLabs 10.04O=C(NCCc1ccc(O)cc1)C([N+]2=C([O-])C5N(C(=O)C2Cc3ccc(O)cc3)Cc4c(cccc4)C5)CCC
Name:3-(4-HYDROXYBENZYL)-2-[1-({[2-(4-HYDROXYPHENYL)ETHYL]AMINO}CARBONYL)BUTYL]-4-OXO-3,6,11,11A-TETRAHYDRO-4H-PYRAZINO[1,2-B]ISOQUINOLIN-2-IUM-1-OLATE
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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