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BioLiP

PDB CCD ID: 3TB
Number of entries in BioLiP: 1
Chemical formula: C24 H38 N7 O7 P
InChI: InChI=1S/C24H38N7O7P/c25-19(12-15-6-2-1-3-7-15)23(34)30-17(14-38-39(35,36)37)13-16-8-4-9-18(16)22(33)31-20(21(26)32)10-5-11-29-24(27)28/h1-3,6-7,13,17-20H,4-5,8-12,14,25H2,(H2,26,32)(H,30,34)(H,31,33)(H4,27,28,29)(H2,35,36,37)/b16-13+/t17-,18-,19+,20+/m1/s1
InChIKey: UFUNWHANDTZFCQ-BELXZNSDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1ccc(cc1)CC(C(=O)NC(COP(=O)(O)O)C=C2CCCC2C(=O)NC(CCCNC(=N)N)C(=O)N)N
CACTVS 3.370N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO[P](O)(O)=O)\C=C\2CCC[C@H]\2C(=O)N[C@@H](CCCNC(N)=N)C(N)=O
OpenEye OEToolkits 1.7.2[H]/N=C(\N)/NCCC[C@@H](C(=O)N)NC(=O)[C@@H]\1CCC/C1=C\[C@H](COP(=O)(O)O)NC(=O)[C@H](Cc2ccccc2)N
CACTVS 3.370N[CH](Cc1ccccc1)C(=O)N[CH](CO[P](O)(O)=O)C=C2CCC[CH]2C(=O)N[CH](CCCNC(N)=N)C(N)=O
ACDLabs 12.01O=C(NC(C(=O)N)CCCNC(=[N@H])N)C2C(=C/C(NC(=O)C(N)Cc1ccccc1)COP(=O)(O)O)/CCC2
Name:N-[(1E,2R)-1-[(2R)-2-{[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl}cyclopentylidene]-3-(phosphonooxy)propan-2-yl]-L-phenylalaninamide
ZINC: ZINC000098208466
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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