SEQ2FUN

BioLiP

PDB CCD ID: P0Y
Number of entries in BioLiP: 0
Chemical formula: C22 H29 N3 O3 S
InChI: InChI=1S/C22H29N3O3S/c23-19(11-16-5-2-1-3-6-16)21(26)14-25-10-8-18(12-20(25)22(27)28)29-15-17-7-4-9-24-13-17/h1-7,9,13,18-21,26H,8,10-12,14-15,23H2,(H,27,28)/t18-,19+,20+,21-/m1/s1
InChIKey: ZHXWLXZCNVHJFZ-IVAOSVALSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(cc1)CC(C(CN2CCC(CC2C(=O)O)SCc3cccnc3)O)N
CACTVS 3.370N[C@@H](Cc1ccccc1)[C@H](O)CN2CC[C@H](C[C@H]2C(O)=O)SCc3cccnc3
CACTVS 3.370N[CH](Cc1ccccc1)[CH](O)CN2CC[CH](C[CH]2C(O)=O)SCc3cccnc3
ACDLabs 12.01O=C(O)C3N(CC(O)C(N)Cc1ccccc1)CCC(SCc2cccnc2)C3
OpenEye OEToolkits 1.7.0c1ccc(cc1)C[C@@H]([C@@H](C[N@@]2CC[C@H](C[C@H]2C(=O)O)SCc3cccnc3)O)N
Name:(2S,4R)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-[(pyridin-3-ylmethyl)sulfanyl]piperidine-2-carboxylic acid
ZINC: ZINC000098209282
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).