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BioLiP

PDB CCD ID: 02H
Number of entries in BioLiP: 0
Chemical formula: C23 H27 N3 O
InChI: InChI=1S/C23H27N3O/c24-21(13-17-5-2-1-3-6-17)15-23(27)22(25)14-18-8-10-19(11-9-18)20-7-4-12-26-16-20/h1-12,16,21-23,27H,13-15,24-25H2/t21-,22-,23-/m0/s1
InChIKey: WMWFJAPKMZNXGW-VABKMULXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1ccc(cc1)C[C@@H](C[C@@H]([C@H](Cc2ccc(cc2)c3cccnc3)N)O)N
CACTVS 3.370N[C@H](C[C@H](O)[C@@H](N)Cc1ccc(cc1)c2cccnc2)Cc3ccccc3
OpenEye OEToolkits 1.7.2c1ccc(cc1)CC(CC(C(Cc2ccc(cc2)c3cccnc3)N)O)N
ACDLabs 12.01OC(CC(N)Cc1ccccc1)C(N)Cc3ccc(c2cccnc2)cc3
CACTVS 3.370N[CH](C[CH](O)[CH](N)Cc1ccc(cc1)c2cccnc2)Cc3ccccc3
Name:(2S,3S,5S)-2,5-diamino-6-phenyl-1-[4-(pyridin-3-yl)phenyl]hexan-3-ol
ZINC: ZINC000098207745
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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