Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 32Q    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H27N2O4P/c21-13-17-8-6-16(7-9-17)12-18(20(23)24)14-27(25,26)19(22)11-10-15-4-2-1-3-5-15/h1-9,18-19H,10-14,21-22H2,(H,23,24)(H,25,26)/t18-,19-/m1/s1
2 InChIKey InChI 1.03 XZFPYKBNMOQQLL-RTBURBONSA-N
3 SMILES ACDLabs 12.01 O=C(O)C(Cc1ccc(cc1)CN)CP(=O)(O)C(N)CCc2ccccc2
4 SMILES CACTVS 3.385 NCc1ccc(C[CH](C[P](O)(=O)[CH](N)CCc2ccccc2)C(O)=O)cc1
5 SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CCC(N)P(=O)(CC(Cc2ccc(cc2)CN)C(=O)O)O
6 Canonical SMILES CACTVS 3.385 NCc1ccc(C[C@H](C[P](O)(=O)[C@@H](N)CCc2ccccc2)C(O)=O)cc1
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CC[C@H](N)P(=O)(C[C@@H](Cc2ccc(cc2)CN)C(=O)O)O