SEQ2FUN

BioLiP

PDB CCD ID: AEJ
Number of entries in BioLiP: 4
Chemical formula: C29 H33 N3 O
InChI: InChI=1S/C29H33N3O/c33-27-13-14-28-23(20-27)15-17-32(25-6-2-1-3-7-25)29(28)22-9-11-24(12-10-22)31-19-18-30-16-5-4-8-26(30)21-31/h1-3,6-7,9-14,20,26,29,33H,4-5,8,15-19,21H2/t26-,29+/m0/s1
InChIKey: ZGHFWBDHZZKWSI-LITSAYRRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Oc1ccc2[C@H](N(CCc2c1)c3ccccc3)c4ccc(cc4)N5CCN6CCCC[C@H]6C5
OpenEye OEToolkits 1.5.0c1ccc(cc1)N2CCc3cc(ccc3C2c4ccc(cc4)N5CCN6CCCCC6C5)O
CACTVS 3.341Oc1ccc2[CH](N(CCc2c1)c3ccccc3)c4ccc(cc4)N5CCN6CCCC[CH]6C5
OpenEye OEToolkits 1.5.0c1ccc(cc1)[N@@]2CCc3cc(ccc3[C@H]2c4ccc(cc4)[N@]5CC[N@@]6CCCC[C@H]6C5)O
ACDLabs 10.04Oc1cc3c(cc1)C(N(c2ccccc2)CC3)c6ccc(N4CC5N(CC4)CCCC5)cc6
Name:(1S)-1-{4-[(9AR)-OCTAHYDRO-2H-PYRIDO[1,2-A]PYRAZIN-2-YL]PHENYL}-2-PHENYL-1,2,3,4-TETRAHYDROISOQUINOLIN-6-OL;
1-[4-(OCTAHYDRO-PYRIDO[1,2-A]PYRAZIN-2-YL)-PHENYL]-2-PHENYL-1,2,3,4-TETRAHYDRO-ISOQUINOLIN-6-OL
DrugBank: DB03802
ZINC: ZINC000013607707
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).