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BioLiP

PDB CCD ID: CAL
Number of entries in BioLiP: 0
Chemical formula: C16 H31 N O3
InChI: InChI=1S/C16H31NO3/c1-11(2)8-13(16(19)20)10-15(18)14(17)9-12-6-4-3-5-7-12/h11-15,18H,3-10,17H2,1-2H3,(H,19,20)/t13-,14+,15+/m1/s1
InChIKey: INCRGCAIRMMQQJ-ILXRZTDVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)C[CH](C[CH](O)[CH](N)CC1CCCCC1)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)CC(CC(C(CC1CCCCC1)N)O)C(=O)O
CACTVS 3.341CC(C)C[C@H](C[C@H](O)[C@@H](N)CC1CCCCC1)C(O)=O
ACDLabs 10.04O=C(O)C(CC(C)C)CC(O)C(N)CC1CCCCC1
OpenEye OEToolkits 1.5.0CC(C)C[C@H](C[C@@H]([C@H](CC1CCCCC1)N)O)C(=O)O
Name:5-AMINO-6-CYCLOHEXYL-4-HYDROXY-2-ISOBUTYL-HEXANOIC ACID
DrugBank: DB07542
ZINC: ZINC000033626079
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)(download the PDF file).
  • 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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