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BioLiP

PDB CCD ID: PB1
Number of entries in BioLiP: 1
Chemical formula: C10 H20 N2 O4
InChI: InChI=1S/C10H20N2O4/c11-4-3-7(5-10(15)16)8(6-12)1-2-9(13)14/h7-8H,1-6,11-12H2,(H,13,14)(H,15,16)/t7-,8-/m1/s1
InChIKey: QMRGRIXXWLVLTR-HTQZYQBOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341NCC[CH](CC(O)=O)[CH](CN)CCC(O)=O
CACTVS 3.341NCC[C@H](CC(O)=O)[C@@H](CN)CCC(O)=O
OpenEye OEToolkits 1.5.0C(CC(=O)O)C(CN)C(CCN)CC(=O)O
ACDLabs 10.04O=C(O)CCC(CN)C(CCN)CC(=O)O
OpenEye OEToolkits 1.5.0C(CC(=O)O)[C@H](CN)[C@H](CCN)CC(=O)O
Name:3-(2-AMINOETHYL)-4-(AMINOMETHYL)HEPTANEDIOIC ACID
DrugBank: DB02878
ZINC: ZINC000012502763
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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