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BioLiP

PDB CCD ID: R2Z
Number of entries in BioLiP: 1
Chemical formula: C16 H29 N6 O7 P
InChI: InChI=1S/C16H29N6O7P/c17-14(24)13(5-2-6-20-16(18)19)22-15(25)12-4-1-3-10(12)7-11(21-9-23)8-29-30(26,27)28/h7,9,11-13H,1-6,8H2,(H2,17,24)(H,21,23)(H,22,25)(H4,18,19,20)(H2,26,27,28)/b10-7-/t11-,12-,13+/m1/s1
InChIKey: MJUGXILKLYSLII-VOEDMNTOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2C1CC(C(=CC(COP(=O)(O)O)NC=O)C1)C(=O)NC(CCCNC(=N)N)C(=O)N
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
CACTVS 3.370NC(=N)NCCC[CH](NC(=O)[CH]1CCCC1=C[CH](CO[P](O)(O)=O)NC=O)C(N)=O
ACDLabs 12.01O=C(NC(C(=O)N)CCCNC(=[N@H])N)C1C(=C/C(NC=O)COP(=O)(O)O)\CCC1
CACTVS 3.370NC(=N)NCCC[C@H](NC(=O)[C@@H]\1CCCC\1=C/[C@H](CO[P](O)(O)=O)NC=O)C(N)=O
Name:N~2~-({(1R,2Z)-2-[(2R)-2-(formylamino)-3-(phosphonooxy)propylidene]cyclopentyl}carbonyl)-L-argininamide
ZINC: ZINC000103554930
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)(download the PDF file).
  • 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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