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BioLiP

PDB CCD ID: 0Z7
Number of entries in BioLiP: 2
Chemical formula: C27 H38 Cl N6 O4
InChI: InChI=1S/C27H37ClN6O4/c1-18(35)32-22(15-19-9-4-2-5-10-19)25(37)34-23(16-20-11-6-3-7-12-20)26(38)33-21(24(36)17-28)13-8-14-31-27(29)30/h2-7,9-12,21-24,36H,8,13-17H2,1H3,(H,32,35)(H,33,38)(H,34,37)(H4,29,30,31)/p+1/t21-,22+,23-,24+/m0/s1
InChIKey: SPENPXIFXGPVHG-UARRHKHWSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=[NH2+])N)[C@@H](CCl)O
CACTVS 3.385CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=[NH2+])[C@H](O)CCl
ACDLabs 12.01C(C(C(NC(C(NC(C(NC(=O)C)Cc1ccccc1)=O)Cc2ccccc2)=O)CCCN\C(=N)N)O)Cl
OpenEye OEToolkits 1.7.6CC(=O)NC(Cc1ccccc1)C(=O)NC(Cc2ccccc2)C(=O)NC(CCCNC(=[NH2+])N)C(CCl)O
CACTVS 3.385CC(=O)N[CH](Cc1ccccc1)C(=O)N[CH](Cc2ccccc2)C(=O)N[CH](CCCNC(N)=[NH2+])[CH](O)CCl
Name:N-acetyl-D-phenylalanyl-N-[(2S,3S)-6-carbamimidamido-1-chloro-2-hydroxyhexan-3-yl]-L-phenylalaninamide
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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