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BioLiP

PDB CCD ID: 45S
Number of entries in BioLiP: 1
Chemical formula: C19 H23 Cl N4 O2
InChI: InChI=1S/C19H23ClN4O2/c1-12-4-7-16(23-12)19(26)24-8-2-3-17(24)18(25)22-11-14-9-15(20)6-5-13(14)10-21/h4-7,9,17,23H,2-3,8,10-11,21H2,1H3,(H,22,25)/t17-/m0/s1
InChIKey: BBKKBBGFERPRGT-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1[nH]c(cc1)C(=O)N2CCC[CH]2C(=O)NCc3cc(Cl)ccc3CN
OpenEye OEToolkits 1.9.2Cc1ccc([nH]1)C(=O)N2CCCC2C(=O)NCc3cc(ccc3CN)Cl
OpenEye OEToolkits 1.9.2Cc1ccc([nH]1)C(=O)N2CCC[C@H]2C(=O)NCc3cc(ccc3CN)Cl
CACTVS 3.385Cc1[nH]c(cc1)C(=O)N2CCC[C@H]2C(=O)NCc3cc(Cl)ccc3CN
ACDLabs 12.01C(c1ccc(C)n1)(=O)N2C(CCC2)C(=O)NCc3c(ccc(Cl)c3)CN
Name:N-[2-(aminomethyl)-5-chlorobenzyl]-1-[(5-methyl-1H-pyrrol-2-yl)carbonyl]-L-prolinamide
ZINC: ZINC000230585695
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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