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- ChemComp-686: N-({(1S)-5-[(4-bromobenzyl)({6-[4-(4-{4-[4-carboxy-3-(6-hydroxy-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: 686
NameName: N-({(1S)-5-[(4-bromobenzyl)({6-[4-(4-{4-[4-carboxy-3-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoyl]piperazin-1-yl}phenyl)piperazin-1-yl]pyridin-3-yl}carbonyl)amino]-1-carboxypentyl}carbamoyl)-L-glutamic acid

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Chemical information

Composition
Formula: C60H59BrN8O14 / Number of atoms: 142 / Formula weight: 1196.06 / Formal charge: 0
Others

4x3r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 686 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4X3R
History
Create componentDec 2, 2014
Initial releaseOct 14, 2015
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / 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

ACDLabs 12.01O=C(O)C(NC(=O)NC(C(=O)O)CCCCN(C(=O)c1ccc(nc1)N8CCN(c2ccc(cc2)N7CCN(C(=O)c6cc(C=3c5c(OC=4C=3C=CC(=O)C=4)cc(O)cc5)c(C(=O)O)cc6)CC7)CC8)Cc9ccc(Br)cc9)CCC(=O)O
CACTVS 3.385OC(=O)CC[CH](NC(=O)N[CH](CCCCN(Cc1ccc(Br)cc1)C(=O)c2ccc(nc2)N3CCN(CC3)c4ccc(cc4)N5CCN(CC5)C(=O)c6ccc(C(O)=O)c(c6)C7=C8C=CC(=O)C=C8Oc9cc(O)ccc79)C(O)=O)C(O)=O
OpenEye OEToolkits 1.9.2c1cc(ccc1CN(CCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)c2ccc(nc2)N3CCN(CC3)c4ccc(cc4)N5CCN(CC5)C(=O)c6ccc(c(c6)C7=C8C=CC(=O)C=C8Oc9c7ccc(c9)O)C(=O)O)Br

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SMILES CANONICAL

CACTVS 3.385OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCN(Cc1ccc(Br)cc1)C(=O)c2ccc(nc2)N3CCN(CC3)c4ccc(cc4)N5CCN(CC5)C(=O)c6ccc(C(O)=O)c(c6)C7=C8C=CC(=O)C=C8Oc9cc(O)ccc79)C(O)=O)C(O)=O
OpenEye OEToolkits 1.9.2c1cc(ccc1CN(CCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)c2ccc(nc2)N3CCN(CC3)c4ccc(cc4)N5CCN(CC5)C(=O)c6ccc(c(c6)C7=C8C=CC(=O)C=C8Oc9c7ccc(c9)O)C(=O)O)Br

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InChI

InChI 1.03InChI=1S/C60H59BrN8O14/c61-39-8-4-36(5-9-39)35-69(22-2-1-3-48(58(78)79)63-60(82)64-49(59(80)81)19-21-53(72)73)56(75)38-7-20-52(62-34-38)67-27-23-65(24-28-67)40-10-12-41(13-11-40)66-25-29-68(30-26-66)55(74)37-6-16-44(57(76)77)47(31-37)54-45-17-14-42(70)32-50(45)83-51-33-43(71)15-18-46(51)54/h4-18,20,31-34,48-49,70H,1-3,19,21-30,35H2,(H,72,73)(H,76,77)(H,78,79)(H,80,81)(H2,63,64,82)/t48-,49-/m0/s1

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InChIKey

InChI 1.03HNPUHOJFAXMPAU-GTMCEHENSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-({(1S)-5-[(4-bromobenzyl)({6-[4-(4-{4-[4-carboxy-3-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoyl]piperazin-1-yl}phenyl)piperazin-1-yl]pyridin-3-yl}carbonyl)amino]-1-carboxypentyl}carbamoyl)-L-glutamic acid
OpenEye OEToolkits 1.9.2(2S)-2-[[(2S)-6-[(4-bromophenyl)methyl-[6-[4-[4-[4-[4-carboxy-3-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)phenyl]carbonylpiperazin-1-yl]phenyl]piperazin-1-yl]pyridin-3-yl]carbonyl-amino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]pentanedioic acid

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PDB entries

Showing all 1 items

PDB-4x3r:
Avi-GCPII structure in complex with FITC-conjugated GCPII-specific inhibitor

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