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BioLiP

PDB CCD ID: 1Z0
Number of entries in BioLiP: 1
Chemical formula: C29 H35 N7 O5 S
InChI: InChI=1S/C29H35N7O5S/c1-32-21(15-17-7-3-2-4-8-17)27(39)36-14-6-10-22(36)25(38)34-20(9-5-13-33-29(30)31)24(37)26-35-19-12-11-18(28(40)41)16-23(19)42-26/h2-4,7-8,11-12,16,20-22,32H,5-6,9-10,13-15H2,1H3,(H,34,38)(H,40,41)(H4,30,31,33)/t20-,21+,22-/m0/s1
InChIKey: XNPQCHOSZVJBHP-BDTNDASRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.5[H]/N=C(\N)/NCCC[C@@H](C(=O)c1nc2ccc(cc2s1)C(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](Cc4ccccc4)NC
OpenEye OEToolkits 1.7.5CNC(Cc1ccccc1)C(=O)N2CCCC2C(=O)NC(CCCNC(=N)N)C(=O)c3nc4ccc(cc4s3)C(=O)O
CACTVS 3.385CN[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](CCCNC(N)=N)C(=O)c3sc4cc(ccc4n3)C(O)=O
CACTVS 3.385CN[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=N)C(=O)c3sc4cc(ccc4n3)C(O)=O
ACDLabs 12.01O=C(N1CCCC1C(=O)NC(C(=O)c2nc3ccc(cc3s2)C(=O)O)CCCNC(=[N@H])N)C(NC)Cc4ccccc4
Name:N-methyl-D-phenylalanyl-N-{(1S)-4-carbamimidamido-1-[(6-carboxy-1,3-benzothiazol-2-yl)carbonyl]butyl}-L-prolinamide;
RWJ-51438
ChEMBL: CHEMBL403929
ZINC: ZINC000014954746
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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