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BioLiP

PDB CCD ID: YCL
Number of entries in BioLiP: 1
Chemical formula: C15 H19 Cl N4 O4
InChI: InChI=1S/C15H19ClN4O4/c16-8-12(17)19-7-3-6-11(13(18)21)20-14(22)9-4-1-2-5-10(9)15(23)24/h1-2,4-5,11H,3,6-8H2,(H2,17,19)(H2,18,21)(H,20,22)(H,23,24)/t11-/m0/s1
InChIKey: VUCFCRGOVAAFJN-NSHDSACASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2[H]/N=C(/CCl)\NCCC[C@@H](C(=O)N)NC(=O)c1ccccc1C(=O)O
OpenEye OEToolkits 1.7.2c1ccc(c(c1)C(=O)NC(CCCNC(=N)CCl)C(=O)N)C(=O)O
CACTVS 3.370NC(=O)[CH](CCCNC(=N)CCl)NC(=O)c1ccccc1C(O)=O
CACTVS 3.370NC(=O)[C@H](CCCNC(=N)CCl)NC(=O)c1ccccc1C(O)=O
ACDLabs 12.01ClCC(=[N@H])NCCCC(C(=O)N)NC(=O)c1ccccc1C(=O)O
Name:2-{[(2S)-1-amino-5-{[(1Z)-2-chloroethanimidoyl]amino}-1-oxopentan-2-yl]carbamoyl}benzoic acid;
o-Cl-amidine
ChEMBL: CHEMBL1962360
ZINC: ZINC000073242999
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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