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BioLiP

PDB CCD ID: 6TH
Number of entries in BioLiP: 1
Chemical formula: C22 H32 Cl N3 O3
InChI: InChI=1S/C22H32ClN3O3/c23-18-9-8-16(14-27)17(12-18)13-25-21(28)20-7-4-10-26(20)22(29)19(24)11-15-5-2-1-3-6-15/h8-9,12,15,19-20,27H,1-7,10-11,13-14,24H2,(H,25,28)/t19-,20+/m1/s1
InChIKey: DQPDUJDTFYTAKL-UXHICEINSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1cc(c(cc1Cl)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)N)CO
CACTVS 3.385N[CH](CC1CCCCC1)C(=O)N2CCC[CH]2C(=O)NCc3cc(Cl)ccc3CO
CACTVS 3.385N[C@H](CC1CCCCC1)C(=O)N2CCC[C@H]2C(=O)NCc3cc(Cl)ccc3CO
OpenEye OEToolkits 2.0.5c1cc(c(cc1Cl)CNC(=O)C2CCCN2C(=O)C(CC3CCCCC3)N)CO
Name:(2~{S})-1-[(2~{R})-2-azanyl-3-cyclohexyl-propanoyl]-~{N}-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide
ChEMBL: CHEMBL4459217
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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