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- ChemComp-X12: 2-[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-amino... -

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Basic information

EntryDatabase: PDB chemical components / ID: X12
NameName: 2-[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-amino-5-carbamimidamido-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]ethanoic acid

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Chemical information

Composition
Formula: C96H153N31O25 / Number of atoms: 305 / Formula weight: 2141.435 / Formal charge: 0
Others

3d6g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: X12 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3D6G
History
Create componentJun 11, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Other modificationMay 11, 2021
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385C[CH](O)[CH](NC(=O)[CH](N)CCCNC(N)=N)C(=O)N[CH](Cc1ccc(O)cc1)C(=O)NCCCC[CH](NC(=O)[CH](Cc2ccc(O)cc2)NC(=O)[CH](NC(=O)[CH](N)CCCNC(N)=N)[CH](C)O)C(=O)NCCCC[CH](NC(=O)[CH](CCCCNC(=O)[CH](Cc3ccc(O)cc3)NC(=O)[CH](NC(=O)[CH](N)CCCNC(N)=N)[CH](C)O)NC(=O)[CH](Cc4ccc(O)cc4)NC(=O)[CH](NC(=O)[CH](N)CCCNC(N)=N)[CH](C)O)C(=O)NCC(O)=O
OpenEye OEToolkits 2.0.7CC(C(C(=O)NC(Cc1ccc(cc1)O)C(=O)NCCCCC(C(=O)NCCCCC(C(=O)NCC(=O)O)NC(=O)C(CCCCNC(=O)C(Cc2ccc(cc2)O)NC(=O)C(C(C)O)NC(=O)C(CCCNC(=N)N)N)NC(=O)C(Cc3ccc(cc3)O)NC(=O)C(C(C)O)NC(=O)C(CCCNC(=N)N)N)NC(=O)C(Cc4ccc(cc4)O)NC(=O)C(C(C)O)NC(=O)C(CCCNC(=N)N)N)NC(=O)C(CCCNC(=N)N)N)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H](O)[C@@H](NC(=O)[C@H](N)CCCNC(N)=N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NCCCC[C@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)CCCNC(N)=N)[C@@H](C)O)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)[C@@H](Cc3ccc(O)cc3)NC(=O)[C@H](NC(=O)[C@H](N)CCCNC(N)=N)[C@@H](C)O)NC(=O)[C@@H](Cc4ccc(O)cc4)NC(=O)[C@H](NC(=O)[C@H](N)CCCNC(N)=N)[C@@H](C)O)C(=O)NCC(O)=O
OpenEye OEToolkits 2.0.7[H]/N=C(\N)/NCCC[C@H](C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](Cc1ccc(cc1)O)C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CCCCNC(=O)[C@@H](Cc2ccc(cc2)O)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](CCCN/C(=N/[H])/N)N)NC(=O)[C@@H](Cc3ccc(cc3)O)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](CCCN/C(=N\[H])/N)N)NC(=O)[C@@H](Cc4ccc(cc4)O)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](CCCN/C(=N\[H])/N)N)N

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InChI

InChI 1.03InChI=1S/C96H153N31O25/c1-50(128)74(124-78(138)62(97)15-11-41-112-93(101)102)89(149)120-69(45-54-22-30-58(132)31-23-54)84(144)110-39-9-5-19-66(118-87(147)71(47-56-26-34-60(134)35-27-56)122-91(151)76(52(3)130)126-80(140)64(99)17-13-43-114-95(105)106)82(142)109-38-8-6-20-67(83(143)116-49-73(136)137)117-86(146)68(119-88(148)72(48-57-28-36-61(135)37-29-57)123-92(152)77(53(4)131)127-81(141)65(100)18-14-44-115-96(107)108)21-7-10-40-111-85(145)70(46-55-24-32-59(133)33-25-55)121-90(150)75(51(2)129)125-79(139)63(98)16-12-42-113-94(103)104/h22-37,50-53,62-72,74-77,128-135H,5-21,38-49,97-100H2,1-4H3,(H,109,142)(H,110,144)(H,111,145)(H,116,143)(H,117,146)(H,118,147)(H,119,148)(H,120,149)(H,121,150)(H,122,151)(H,123,152)(H,124,138)(H,125,139)(H,126,140)(H,127,141)(H,136,137)(H4,101,102,112)(H4,103,104,113)(H4,105,106,114)(H4,107,108,115)/t50-,51-,52-,53-,62-,63-,64-,65-,66+,67+,68+,69-,70-,71-,72-,74-,75-,76-,77-/m1/s1

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InChIKey

InChI 1.03GFRBISAVUSZQEP-GABXEQJVSA-N

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PDB entries

Showing all 1 items

PDB-3d6g:
Fc fragment of IgG1 (Herceptin) with protein-A mimetic peptide dendrimer ligand.

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