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BioLiP

PDB CCD ID: P7S
Number of entries in BioLiP: 2
Chemical formula: C22 H29 Cl N4 O6
InChI: InChI=1S/C22H29ClN4O6/c1-22(2,3)18(26-19(31)12-6-7-15(24)14(23)9-12)21(33)27-8-4-5-16(27)20(32)25-13(11-28)10-17(29)30/h6-7,9,11,13,16,18H,4-5,8,10,24H2,1-3H3,(H,25,32)(H,26,31)(H,29,30)/t13-,16-,18+/m0/s1
InChIKey: SOZONDBMOYWSRW-QANKJYHBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)[CH](NC(=O)c1ccc(N)c(Cl)c1)C(=O)N2CCC[CH]2C(=O)N[CH](CC(O)=O)C=O
OpenEye OEToolkits 2.0.7CC(C)(C)C(C(=O)N1CCCC1C(=O)NC(CC(=O)O)C=O)NC(=O)c2ccc(c(c2)Cl)N
CACTVS 3.385CC(C)(C)[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(O)=O)C=O
OpenEye OEToolkits 2.0.7CC(C)(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C=O)NC(=O)c2ccc(c(c2)Cl)N
ACDLabs 12.01C2CN(C(C(C(C)(C)C)NC(c1ccc(c(c1)Cl)N)=O)=O)C(C(NC(CC(=O)O)C=O)=O)C2
Name:N-(4-amino-3-chlorobenzene-1-carbonyl)-3-methyl-L-valyl-N-[(2S)-1-carboxy-3-oxopropan-2-yl]-L-prolinamide
ChEMBL: CHEMBL4802237
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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