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- ChemComp-9OT: (2~{S})-2-[[(2~{S})-6-[[(2~{S})-2-[[4-[[[(2~{S})-2-[[(2~{S})-2-[(... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9OT
NameName: (2~{S})-2-[[(2~{S})-6-[[(2~{S})-2-[[4-[[[(2~{S})-2-[[(2~{S})-2-[(6-fluoranylpyridin-3-yl)carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino] ...Name: (2~{S})-2-[[(2~{S})-6-[[(2~{S})-2-[[4-[[[(2~{S})-2-[[(2~{S})-2-[(6-fluoranylpyridin-3-yl)carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]methyl]phenyl]carbonylamino]-3-naphthalen-2-yl-propanoyl]amino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]pentanedioic acid

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Chemical information

Composition
Formula: C49H55FN8O16 / Number of atoms: 129 / Formula weight: 1031.003 / Formal charge: 0
Others

5o5t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9OT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5O5T
History
Create componentJun 19, 2017
Initial releaseJun 13, 2018
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 3.385OC(=O)CC[CH](NC(=O)N[CH](CCCCNC(=O)[CH](Cc1ccc2ccccc2c1)NC(=O)c3ccc(CNC(=O)[CH](CCC(O)=O)NC(=O)[CH](CCC(O)=O)NC(=O)c4ccc(F)nc4)cc3)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6c1ccc2cc(ccc2c1)CC(C(=O)NCCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O)NC(=O)c3ccc(cc3)CNC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)c4ccc(nc4)F

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SMILES CANONICAL

CACTVS 3.385OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c3ccc(CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)c4ccc(F)nc4)cc3)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6c1ccc2cc(ccc2c1)C[C@@H](C(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)c3ccc(cc3)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)c4ccc(nc4)F

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InChI

InChI 1.03InChI=1S/C49H55FN8O16/c50-38-18-14-32(26-52-38)43(66)54-34(16-20-40(61)62)46(69)55-33(15-19-39(59)60)44(67)53-25-27-8-12-30(13-9-27)42(65)56-37(24-28-10-11-29-5-1-2-6-31(29)23-28)45(68)51-22-4-3-7-35(47(70)71)57-49(74)58-36(48(72)73)17-21-41(63)64/h1-2,5-6,8-14,18,23,26,33-37H,3-4,7,15-17,19-22,24-25H2,(H,51,68)(H,53,67)(H,54,66)(H,55,69)(H,56,65)(H,59,60)(H,61,62)(H,63,64)(H,70,71)(H,72,73)(H2,57,58,74)/t33-,34-,35-,36-,37-/m0/s1

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InChIKey

InChI 1.03RFFFFGRYVZESLB-LTLCPEALSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{S})-2-[[(2~{S})-6-[[(2~{S})-2-[[4-[[[(2~{S})-2-[[(2~{S})-2-[(6-fluoranylpyridin-3-yl)carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]methyl]phenyl]carbonylamino]-3-naphthalen-2-yl-propanoyl]amino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]pentanedioic acid

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PDB entries

Showing all 1 items

PDB-5o5t:
X-ray structure of human glutamate carboxypeptidase II (GCPII) in complex with a urea based inhibitor PSMA 1007

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