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BioLiP

PDB CCD ID: OPT
Number of entries in BioLiP: 2
Chemical formula: C47 H55 N7 O5 S
InChI: InChI=1S/C47H55N7O5S/c48-47(49)51-27-10-17-40(45(58)54-41(29-34-20-24-39(55)25-21-34)44(57)50-28-26-33-11-4-1-5-12-33)53-46(59)42(32-60-31-36-13-6-2-7-14-36)52-43(56)30-35-18-22-38(23-19-35)37-15-8-3-9-16-37/h1-9,11-16,18-25,40-42,47,51,55H,10,17,26-32,48-49H2,(H,50,57)(H,52,56)(H,53,59)(H,54,58)/t40-,41+,42+/m1/s1
InChIKey: IMZNRHOMBTZKJS-IWSHAHEXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCNC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@@H](CCCNC(N)N)NC(=O)[C@H](CSCc3ccccc3)NC(=O)Cc4ccc(cc4)c5ccccc5
ACDLabs 10.04O=C(NC(C(=O)NC(C(=O)NC(C(=O)NCCc1ccccc1)Cc2ccc(O)cc2)CCCNC(N)N)CSCc3ccccc3)Cc5ccc(c4ccccc4)cc5
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCNC(=O)C(Cc2ccc(cc2)O)NC(=O)C(CCCNC(N)N)NC(=O)C(CSCc3ccccc3)NC(=O)Cc4ccc(cc4)c5ccccc5
CACTVS 3.341NC(N)NCCC[C@@H](NC(=O)[C@H](CSCc1ccccc1)NC(=O)Cc2ccc(cc2)c3ccccc3)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)NCCc5ccccc5
CACTVS 3.341NC(N)NCCC[CH](NC(=O)[CH](CSCc1ccccc1)NC(=O)Cc2ccc(cc2)c3ccccc3)C(=O)N[CH](Cc4ccc(O)cc4)C(=O)NCCc5ccccc5
Name:S-benzyl-N-(biphenyl-4-ylacetyl)-L-cysteinyl-N~5~-(diaminomethyl)-D-ornithyl-N-(2-phenylethyl)-L-tyrosinamide
ZINC: ZINC000098209272
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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