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BioLiP

PDB CCD ID: PCE
Number of entries in BioLiP: 0
Chemical formula: C15 H25 N O3
InChI: InChI=1S/C15H25NO3/c1-2-6-12(15(18)19)10-14(17)13(16)9-11-7-4-3-5-8-11/h1,11-14,17H,3-10,16H2,(H,18,19)/t12-,13+,14-/m1/s1
InChIKey: LBVTXTJVEPPIKK-HZSPNIEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C#CCC(CC(C(CC1CCCCC1)N)O)C(=O)O
CACTVS 3.341N[CH](CC1CCCCC1)[CH](O)C[CH](CC#C)C(O)=O
CACTVS 3.341N[C@@H](CC1CCCCC1)[C@H](O)C[C@@H](CC#C)C(O)=O
OpenEye OEToolkits 1.5.0C#CCC(C[C@H]([C@H](CC1CCCCC1)N)O)C(=O)O
ACDLabs 10.04O=C(O)C(CC#C)CC(O)C(N)CC1CCCCC1
Name:2-(3-AMINO-4-CYCLOHEXYL-2-HYDROXY-BUTYL)-PENT-4-YNOIC ACID
ZINC: ZINC000033396875
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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