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BioLiP

PDB CCD ID: 2B8
Number of entries in BioLiP: 1
Chemical formula: C14 H23 N3 O2
InChI: InChI=1S/C14H23N3O2/c1-2-8-17-10-16-11-9-14(13(18)19,5-3-7-15)6-4-12(11)17/h10H,2-9,15H2,1H3,(H,18,19)/t14-/m1/s1
InChIKey: DPDWQELEXVLQSO-CQSZACIVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCn1cnc2C[C@@](CCCN)(CCc12)C(O)=O
CACTVS 3.385CCCn1cnc2C[C](CCCN)(CCc12)C(O)=O
OpenEye OEToolkits 1.9.2CCCn1cnc2c1CCC(C2)(CCCN)C(=O)O
OpenEye OEToolkits 1.9.2CCCn1cnc2c1CC[C@@](C2)(CCCN)C(=O)O
ACDLabs 12.01O=C(O)C2(CCc1c(ncn1CCC)C2)CCCN
Name:(5R)-5-(3-aminopropyl)-1-propyl-4,5,6,7-tetrahydro-1H-benzimidazole-5-carboxylic acid
ChEMBL: CHEMBL3235132
ZINC: ZINC000098208124
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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