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VQR
VQR
Name:methyl (4~{S})-4-[[(2~{S})-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]pentanoate
Formula:C24 H35 N3 O6
SMILES:COC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC(C)C)NC(=O)OCc2ccccc2
InChi:InChI=1S/C24H35N3O6/c1-16(2)13-20(27-24(31)33-15-17-7-5-4-6-8-17)23(30)26-19(9-10-21(28)32-3)14-18-11-12-25-22(18)29/h4-8,16,18-20H,9-15H2,1-3H3,(H,25,29)(H,26,30)(H,27,31)/t18-,19-,20-/m0/s1
Definition date:2023-03-28
Last modified:2024-09-27
Release date:2024-01-17
Identifier:methyl (4~{S})-4-[[(2~{S})-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]pentanoate
SXD
SXD
Name:N-{2-[(3,5-dioxohexyl)sulfanyl]ethyl}-N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
Formula:C17 H31 N2 O9 P S
SMILES:O=C(NCCSCCC(=O)CC(=O)C)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
InChi:InChI=1S/C17H31N2O9PS/c1-12(20)10-13(21)5-8-30-9-7-18-14(22)4-6-19-16(24)15(23)17(2,3)11-28-29(25,26)27/h15,23H,4-11H2,1-3H3,(H,18,22)(H,19,24)(H2,25,26,27)/t15-/m1/s1
Definition date:2009-04-02
Last modified:2024-09-27
Identifier:N-{2-[(3,5-dioxohexyl)sulfanyl]ethyl}-N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
WLP
WLP
Name:2-chlorobenzene-1-thiol
Formula:C6 H5 Cl S
SMILES:c1cccc(c1Cl)S
InChi:InChI=1S/C6H5ClS/c7-5-3-1-2-4-6(5)8/h1-4,8H
Definition date:2020-10-30
Last modified:2024-09-27
Release date:2020-11-11
Identifier:2-chlorobenzene-1-thiol
RPI
RPI
Name:phospho-arginine
Formula:C6 H15 N4 O5 P
SMILES:N[CH](CCCNC(=N)N[P](O)(O)=O)C(O)=O
InChi:InChI=1S/C6H15N4O5P/c7-4(5(11)12)2-1-3-9-6(8)10-16(13,14)15/h4H,1-3,7H2,(H,11,12)(H5,8,9,10,13,14,15)/t4-/m0/s1
Definition date:2016-01-02
Last modified:2024-09-27
Release date:2016-10-12
Identifier:(2~{S})-2-azanyl-5-[(~{N}-phosphonocarbamimidoyl)amino]pentanoic acid
UWO
UWO
Name:methyl (6~{R})-5-ethanoyl-7-oxidanylidene-6-[4-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-6~{H}-benzo[b][1,4]benzodiazepine-2-carboxylate
Formula:C24 H21 F3 N2 O4
SMILES:COC(=O)c1ccc2N([CH](c3ccc(cc3)C(F)(F)F)C4=C(CCCC4=O)Nc2c1)C(C)=O
InChi:InChI=1S/C24H21F3N2O4/c1-13(30)29-19-11-8-15(23(32)33-2)12-18(19)28-17-4-3-5-20(31)21(17)22(29)14-6-9-16(10-7-14)24(25,26)27/h6-12,22,28H,3-5H2,1-2H3/t22-/m1/s1
Definition date:2023-06-23
Last modified:2024-09-27
Release date:2023-08-16
Identifier:methyl (6~{R})-5-ethanoyl-7-oxidanylidene-6-[4-(trifluoromethyl)phenyl]-8,9,10,11-tetrahydro-6~{H}-benzo[b][1,4]benzodiazepine-2-carboxylate
SXE
SXE
Name:O-{(S)-ETHOXY[(1-METHYLETHYL)AMINO]PHOSPHORYL}-L-SERINE
Formula:C8 H19 N2 O5 P
SMILES:O=P(OCC)(OCC(N)C(=O)O)NC(C)C
InChi:InChI=1S/C8H19N2O5P/c1-4-14-16(13,10-6(2)3)15-5-7(9)8(11)12/h6-7H,4-5,9H2,1-3H3,(H,10,13)(H,11,12)/t7-,16-/m0/s1
Definition date:2007-02-13
Last modified:2024-09-27
Identifier:O-{(S)-ethoxy[(1-methylethyl)amino]phosphoryl}-L-serine
O1R
O1R
Name:(2M)-6-chloro-2-(5H-pyrrolo[3,2-d]pyrimidin-5-yl)pyridine-3-carbonitrile
Formula:C12 H6 Cl N5
SMILES:N#Cc1ccc(Cl)nc1n1ccc2ncncc21
InChi:InChI=1S/C12H6ClN5/c13-11-2-1-8(5-14)12(17-11)18-4-3-9-10(18)6-15-7-16-9/h1-4,6-7H
Definition date:2022-04-15
Last modified:2024-09-27
Release date:2022-07-06
Identifier:(2M)-6-chloro-2-(5H-pyrrolo[3,2-d]pyrimidin-5-yl)pyridine-3-carbonitrile
QX7
QX7
Name:N-acetyl-3-{[5-(fluorosulfonyl)-2-methylbenzene-1-carbonyl]amino}-L-alanine
Formula:C13 H15 F N2 O6 S
SMILES:c1c(c(ccc1S(=O)(=O)F)C)C(NCC(C(=O)O)NC(=O)C)=O
InChi:InChI=1S/C13H15FN2O6S/c1-7-3-4-9(23(14,21)22)5-10(7)12(18)15-6-11(13(19)20)16-8(2)17/h3-5,11H,6H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t11-/m0/s1
Definition date:2020-01-10
Last modified:2024-09-27
Release date:2020-12-30
Identifier:N-acetyl-3-{[5-(fluorosulfonyl)-2-methylbenzene-1-carbonyl]amino}-L-alanine
XTJ
XTJ
Name:(3-fluorophenyl)methyl [(2S)-3-cyclopropyl-1-oxo-1-({(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)propan-2-yl]carbamate
Formula:C21 H28 F N3 O5
SMILES:C3(=O)C(CC(CO)NC(C(CC1CC1)NC(=O)OCc2cccc(c2)F)=O)CCN3
InChi:InChI=1S/C21H28FN3O5/c22-16-3-1-2-14(8-16)12-30-21(29)25-18(9-13-4-5-13)20(28)24-17(11-26)10-15-6-7-23-19(15)27/h1-3,8,13,15,17-18,26H,4-7,9-12H2,(H,23,27)(H,24,28)(H,25,29)/t15-,17-,18-/m0/s1
Definition date:2021-01-12
Last modified:2024-09-27
Release date:2021-07-07
Identifier:(3-fluorophenyl)methyl [(2S)-3-cyclopropyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate
YKA
YKA
Name:(1R,2S)-2-((S)-2-((((2-(4,4-difluorocyclohexyl)propan-2-yl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid
Formula:C23 H37 F2 N3 O8 S
SMILES:O=C1N=CCC1CC(NC(=O)C(CC(C)C)NC(=O)OC(C)(C)C1CCC(F)(F)CC1)C(O)S(=O)(=O)O
InChi:InChI=1S/C23H37F2N3O8S/c1-13(2)11-16(28-21(32)36-22(3,4)15-5-8-23(24,25)9-6-15)19(30)27-17(20(31)37(33,34)35)12-14-7-10-26-18(14)29/h10,13-17,20,31H,5-9,11-12H2,1-4H3,(H,27,30)(H,28,32)(H,33,34,35)/t14-,16-,17-,20+/m0/s1
Definition date:2021-03-11
Last modified:2024-09-27
Release date:2021-03-24
Identifier:(1R,2S)-2-{[N-({[2-(4,4-difluorocyclohexyl)propan-2-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl]propane-1-sulfonic acid
UWQ
UWQ
Name:4-(4-methoxypiperidin-1-yl)sulfonylbenzaldehyde
Formula:C13 H17 N O4 S
SMILES:COC1CCN(CC1)[S](=O)(=O)c2ccc(C=O)cc2
InChi:InChI=1S/C13H17NO4S/c1-18-12-6-8-14(9-7-12)19(16,17)13-4-2-11(10-15)3-5-13/h2-5,10,12H,6-9H2,1H3
Definition date:2021-03-24
Last modified:2024-09-27
Release date:2021-06-09
Identifier:4-(4-methoxypiperidin-1-yl)sulfonylbenzaldehyde
LMB
LMB
Name:Leptomycin B, bound form
Formula:C33 H52 O7
SMILES:O=C(O)CCC(C)C(O)/C=C/C(=CC(C)C/C=C/C(=C/C(C(=O)C(C)C(O)C(C)CC(=CC(=O)O)C)C)C)CC
InChi:InChI=1S/C33H52O7/c1-9-28(14-15-29(34)24(5)13-16-30(35)36)19-22(3)12-10-11-21(2)17-25(6)32(39)27(8)33(40)26(7)18-23(4)20-31(37)38/h10-11,14-15,17,19-20,22,24-27,29,33-34,40H,9,12-13,16,18H2,1-8H3,(H,35,36)(H,37,38)/b11-10+,15-14+,21-17+,23-20+,28-19-/t22-,24+,25-,26+,27-,29+,33-/m1/s1
Definition date:2012-10-11
Last modified:2024-09-27
Release date:2013-01-04
Identifier:(2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E,20R,21S)-17-ethyl-6,20-dihydroxy-3,5,7,9,11,15,21-heptamethyl-8-oxotetracosa-2,10,12,16,18-pentaenedioic acid
ZM5
ZM5
Name:(2R)-2-(tridecanoyloxy)propyl hexadecanoate
Formula:C32 H62 O5
SMILES:CCCCCCCCCCCCCCCC(=O)OC[CH](CO)OC(=O)CCCCCCCCCCCC
InChi:InChI=1S/C32H62O5/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-31(34)36-29-30(28-33)37-32(35)27-25-23-21-18-14-12-10-8-6-4-2/h30,33H,3-29H2,1-2H3/t30-/m1/s1
Synonyms:(3-oxidanyl-2-tridecanoyloxy-propyl) hexadecanoate
Definition date:2024-01-22
Last modified:2024-09-27
Release date:2024-04-17
Identifier:(3-oxidanyl-2-tridecanoyloxy-propyl) hexadecanoate
YYA
YYA
Name:2,4,5-trideoxy-2-(methylamino)-4-[(2Z)-penta-2,4-dien-1-yl]-L-xylonic acid
Formula:C11 H19 N O3
SMILES:O=C(O)C(NC)C(O)C(CC=C/C=C)C
InChi:InChI=1S/C11H19NO3/c1-4-5-6-7-8(2)10(13)9(12-3)11(14)15/h4-6,8-10,12-13H,1,7H2,2-3H3,(H,14,15)/b6-5-/t8-,9+,10-/m1/s1
Definition date:2010-11-19
Last modified:2024-09-27
Identifier:2,4,5-trideoxy-2-(methylamino)-4-[(2Z)-penta-2,4-dien-1-yl]-L-xylonic acid
N8U
N8U
Name:~{N}-(1~{H}-indazol-5-yl)ethanesulfonamide
Formula:C9 H11 N3 O2 S
SMILES:CC[S](=O)(=O)Nc1ccc2[nH]ncc2c1
InChi:InChI=1S/C9H11N3O2S/c1-2-15(13,14)12-8-3-4-9-7(5-8)6-10-11-9/h3-6,12H,2H2,1H3,(H,10,11)
Definition date:2022-08-12
Last modified:2024-09-27
Release date:2022-09-28
Identifier:~{N}-(1~{H}-indazol-5-yl)ethanesulfonamide
MFC
MFC
Name:5-[1-(3-FLUORO-4-HYDROXY-PHENYL)-METH-(Z)-YLIDENE]-3,5-DIHYDRO-IMIDAZOL-4-ONE
Formula:C15 H16 F N3 O5
SMILES:Fc1c(O)ccc(c1)C=C2/N=C(N(C2=O)CC(=O)O)C(N)C(O)C
InChi:InChI=1S/C15H16FN3O5/c1-7(20)13(17)14-18-10(15(24)19(14)6-12(22)23)5-8-2-3-11(21)9(16)4-8/h2-5,7,13,20-21H,6,17H2,1H3,(H,22,23)/b10-5-/t7-,13+/m1/s1
Definition date:2004-01-05
Last modified:2024-09-27
Identifier:{(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
WLU
WLU
Name:(4R)-5-hydroxy-N-methyl-L-leucine
Formula:C7 H15 N O3
SMILES:O=C(O)C(NC)CC(C)CO
InChi:InChI=1S/C7H15NO3/c1-5(4-9)3-6(8-2)7(10)11/h5-6,8-9H,3-4H2,1-2H3,(H,10,11)/t5-,6+/m1/s1
Definition date:2013-06-18
Last modified:2024-09-27
Release date:2013-09-18
Identifier:(4R)-5-hydroxy-N-methyl-L-leucine
SXH
SXH
Name:S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] hexanethioate
Formula:C17 H33 N2 O8 P S
SMILES:O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)CCCCC
InChi:InChI=1S/C17H33N2O8PS/c1-4-5-6-7-14(21)29-11-10-18-13(20)8-9-19-16(23)15(22)17(2,3)12-27-28(24,25)26/h15,22H,4-12H2,1-3H3,(H,18,20)(H,19,23)(H2,24,25,26)/t15-/m1/s1
Definition date:2009-04-01
Last modified:2024-09-27
Identifier:S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] hexanethioate
LMC
LMC
Name:(2E,4E,6E)-3-methyl-6-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)hexa-2,4-dienal
Formula:C18 H21 N O
SMILES:O=CC=C(C=CC=C2N(c1ccccc1C2(C)C)C)C
InChi:InChI=1S/C18H21NO/c1-14(12-13-20)8-7-11-17-18(2,3)15-9-5-6-10-16(15)19(17)4/h5-13H,1-4H3/b8-7+,14-12+,17-11+
Synonyms:(2E,4E,6Z)-3-methyl-6-(1,3,3-trimethylindolin-2-ylidene)hexa-2,4-dienal
Definition date:2008-12-09
Last modified:2024-09-27
Identifier:(2E,4E,6E)-3-methyl-6-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)hexa-2,4-dienal
N8W
N8W
Name:~{N}-[(6~{S},7~{R},8~{S},8~{a}~{R})-7,8-bis(oxidanyl)-3-oxidanylidene-1,5,6,7,8,8~{a}-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]ethanamide
Formula:C9 H14 N2 O5
SMILES:CC(=O)N[CH]1CN2[CH](COC2=O)[CH](O)[CH]1O
InChi:InChI=1S/C9H14N2O5/c1-4(12)10-5-2-11-6(3-16-9(11)15)8(14)7(5)13/h5-8,13-14H,2-3H2,1H3,(H,10,12)/t5-,6+,7+,8-/m0/s1
Definition date:2019-11-15
Last modified:2024-09-27
Release date:2020-04-08
Identifier:~{N}-[(6~{S},7~{R},8~{S},8~{a}~{R})-7,8-bis(oxidanyl)-3-oxidanylidene-1,5,6,7,8,8~{a}-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]ethanamide
MFD
MFD
Name:(2S,3S,8S,9S)-3-AMINO-9-METHOXY-2,6,8-TRIMETHYL-10-PHENYLDECA-4,6-DIENOIC ACID
Formula:C20 H29 N O3
SMILES:O=C(O)C(C)C(N)/C=C/C(=C/C(C(OC)Cc1ccccc1)C)C
InChi:InChI=1S/C20H29NO3/c1-14(10-11-18(21)16(3)20(22)23)12-15(2)19(24-4)13-17-8-6-5-7-9-17/h5-12,15-16,18-19H,13,21H2,1-4H3,(H,22,23)/b11-10+,14-12+/t15-,16+,18+,19-/m1/s1
Definition date:1999-08-05
Last modified:2024-09-27
Identifier:(2S,3S,4E,6E,8R,9R)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid
XTM
XTM
Name:N~2~-{[(3-fluorophenyl)methoxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
Formula:C21 H30 F N3 O5
SMILES:C2(=O)C(CC(NC(C(CC(C)C)NC(OCc1cccc(F)c1)=O)=O)CO)CCN2
InChi:InChI=1S/C21H30FN3O5/c1-13(2)8-18(25-21(29)30-12-14-4-3-5-16(22)9-14)20(28)24-17(11-26)10-15-6-7-23-19(15)27/h3-5,9,13,15,17-18,26H,6-8,10-12H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)/t15-,17-,18-/m0/s1
Definition date:2021-01-13
Last modified:2024-09-27
Release date:2022-12-07
Identifier:N~2~-{[(3-fluorophenyl)methoxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
YKD
YKD
Name:(1S,2S)-2-((S)-2-((((2-(4,4-difluorocyclohexyl)propan-2-yl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid
Formula:C23 H37 F2 N3 O8 S
SMILES:O=C1N=CCC1CC(NC(=O)C(CC(C)C)NC(=O)OC(C)(C)C1CCC(F)(F)CC1)C(O)S(=O)(=O)O
InChi:InChI=1S/C23H37F2N3O8S/c1-13(2)11-16(28-21(32)36-22(3,4)15-5-8-23(24,25)9-6-15)19(30)27-17(20(31)37(33,34)35)12-14-7-10-26-18(14)29/h10,13-17,20,31H,5-9,11-12H2,1-4H3,(H,27,30)(H,28,32)(H,33,34,35)/t14-,16-,17-,20-/m0/s1
Definition date:2021-03-11
Last modified:2024-09-27
Release date:2021-03-24
Identifier:(1S,2S)-2-{[N-({[2-(4,4-difluorocyclohexyl)propan-2-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl]propane-1-sulfonic acid
VQX
VQX
Name:8-azido-1-((1S,2S,3S,4S,5R,6S)-2,3,4-trihydroxy-5-(hydroxymethyl)-7-azabicyclo[4.1.0]heptan-7-yl)octan-1-one
Formula:C15 H26 N4 O5
SMILES:OC[CH]1[CH](O)[CH](O)[CH](O)[CH]2[CH]1N2C(=O)CCCCCCCN=[N+]=[N-]
InChi:InChI=1S/C15H26N4O5/c16-18-17-7-5-3-1-2-4-6-10(21)19-11-9(8-20)13(22)15(24)14(23)12(11)19/h9,11-15,20,22-24H,1-8H2/t9-,11-,12-,13-,14-,15-,19-/m0/s1
Definition date:2023-08-07
Last modified:2024-09-27
Release date:2024-07-31
Identifier:8-azido-1-[(1~{S},2~{R},3~{S},4~{S},5~{S})-2-(hydroxymethyl)-3,4,5-tris(oxidanyl)-7-azabicyclo[4.1.0]heptan-7-yl]octan-1-one
Y71
Y71
Name:(1S,2S)-2-((S)-2-(((((1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
Formula:C22 H35 N3 O8 S
SMILES:CC(C)C[CH](NC(=O)OC[CH]1C[CH]2C[CH]1C=C2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O
InChi:InChI=1S/C22H35N3O8S/c1-12(2)7-17(25-22(29)33-11-16-9-13-3-4-14(16)8-13)20(27)24-18(21(28)34(30,31)32)10-15-5-6-23-19(15)26/h3-4,12-18,21,28H,5-11H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/t13-,14+,15-,16+,17-,18-,21-/m0/s1
Definition date:2021-02-08
Last modified:2024-09-27
Release date:2021-02-17
Identifier:(2~{S})-2-[[(2~{S})-2-[[(1~{S},2~{S},4~{S})-2-bicyclo[2.2.1]hept-5-enyl]methoxycarbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid

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PDB entries from 2025-10-29

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