SEQ2FUN

BioLiP

PDB CCD ID: HP0
Number of entries in BioLiP: 0
Chemical formula: C20 H30 N2 O3
InChI: InChI=1S/C20H30N2O3/c21-17(10-14-6-2-1-3-7-14)19(23)13-22-12-16-9-5-4-8-15(16)11-18(22)20(24)25/h1-3,6-7,15-19,23H,4-5,8-13,21H2,(H,24,25)/t15-,16+,17-,18-,19+/m0/s1
InChIKey: HQTYAKTTZLHJLL-XCDZQEORSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370N[CH](Cc1ccccc1)[CH](O)CN2C[CH]3CCCC[CH]3C[CH]2C(O)=O
ACDLabs 12.01O=C(O)C1N(CC2CCCCC2C1)CC(O)C(N)Cc3ccccc3
OpenEye OEToolkits 1.7.0c1ccc(cc1)C[C@@H]([C@@H](C[N@@]2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)O)O)N
CACTVS 3.370N[C@@H](Cc1ccccc1)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(O)=O
OpenEye OEToolkits 1.7.0c1ccc(cc1)CC(C(CN2CC3CCCCC3CC2C(=O)O)O)N
Name:(3S,4aS,8aS)-2-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]decahydroisoquinoline-3-carboxylic acid
ZINC: ZINC000058660674
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).