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JXJ
JXJ
Name:1-[(~{Z})-[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(2~{S})-3-methyl-1-oxidanylidene-3-(sulfooxyamino)butan-2-yl]amino]-2-oxidanylidene-ethylidene]amino]oxycyclopropane-1-carboxylic acid
Formula:C14 H19 N5 O9 S2
SMILES:CC(C)(NO[S](O)(=O)=O)[CH](NC(=O)C(=NOC1(CC1)C(O)=O)c2csc(N)n2)C=O
InChi:InChI=1S/C14H19N5O9S2/c1-13(2,19-28-30(24,25)26)8(5-20)17-10(21)9(7-6-29-12(15)16-7)18-27-14(3-4-14)11(22)23/h5-6,8,19H,3-4H2,1-2H3,(H2,15,16)(H,17,21)(H,22,23)(H,24,25,26)/b18-9-/t8-/m1/s1
Definition date:2022-08-31
Last modified:2024-09-27
Release date:2022-11-02
Identifier:1-[(~{Z})-[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(2~{S})-3-methyl-1-oxidanylidene-3-(sulfooxyamino)butan-2-yl]amino]-2-oxidanylidene-ethylidene]amino]oxycyclopropane-1-carboxylic acid
SWC
SWC
Name:N-{(2R)-2-hydroxy-3,3-dimethyl-4-[(trihydroxy-lambda~5~-phosphanyl)oxy]butanoyl}-beta-alanyl-N-(2-{4-[fluoro(dihydroxy)-lambda~4~-sulfanyl]phenyl}ethyl)-beta-alaninamide
Formula:C20 H33 F N3 O10 P S
SMILES:OS(F)(O)c1ccc(CCNC(=O)CCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)cc1
InChi:InChI=1S/C20H33FN3O10PS/c1-20(2,13-34-35(29,30)31)18(27)19(28)24-12-9-17(26)23-11-8-16(25)22-10-7-14-3-5-15(6-4-14)36(21,32)33/h3-6,18,27,32-33H,7-13H2,1-2H3,(H,22,25)(H,23,26)(H,24,28)(H2,29,30,31)/t18-/m0/s1
Definition date:2022-07-12
Last modified:2024-09-27
Release date:2023-07-12
Identifier:N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl-N-(2-{4-[fluoro(dihydroxy)-lambda~4~-sulfanyl]phenyl}ethyl)-beta-alaninamide
WOC
WOC
Name:2,2-dimethylbutanedioic acid
Formula:C6 H10 O4
SMILES:O=C(O)C(C)(C)CC(=O)O
InChi:InChI=1S/C6H10O4/c1-6(2,5(9)10)3-4(7)8/h3H2,1-2H3,(H,7,8)(H,9,10)
Definition date:2014-07-25
Last modified:2024-09-27
Release date:2014-08-20
Identifier:2,2-dimethylbutanedioic 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
IPG
IPG
Name:N-ISOPROPYL GLYCINE
Formula:C5 H11 N O2
SMILES:O=C(O)CNC(C)C
InChi:InChI=1S/C5H11NO2/c1-4(2)6-3-5(7)8/h4,6H,3H2,1-2H3,(H,7,8)
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:N-(1-methylethyl)glycine
UI5
UI5
Name:(1~{S},2~{S},3~{S},4~{R})-4-azanyl-3-(hydroxymethyl)cyclopentane-1,2-diol
Formula:C6 H13 N O3
SMILES:N[CH]1C[CH](O)[CH](O)[CH]1CO
InChi:InChI=1S/C6H13NO3/c7-4-1-5(9)6(10)3(4)2-8/h3-6,8-10H,1-2,7H2/t3-,4-,5+,6+/m1/s1
Definition date:2023-09-05
Last modified:2024-09-27
Release date:2023-12-13
Identifier:(1~{S},2~{S},3~{S},4~{R})-4-azanyl-3-(hydroxymethyl)cyclopentane-1,2-diol
3W9
3W9
Name:4-(diethylamino)benzaldehyde
Formula:C11 H15 N O
SMILES:O=Cc1ccc(N(CC)CC)cc1
InChi:InChI=1S/C11H15NO/c1-3-12(4-2)11-7-5-10(9-13)6-8-11/h5-9H,3-4H2,1-2H3
Definition date:2014-11-24
Last modified:2024-09-27
Release date:2015-01-14
Identifier:4-(diethylamino)benzaldehyde
YY3
YY3
Name:N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide
Formula:C28 H33 N7 O2
SMILES:CN(CCN(c1cc(c(cc1NC(C=C)=O)Nc2nc(ccn2)c3cn(c4c3cccc4)C)OC)C)C
InChi:InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)
Synonyms:Osimertinib
Definition date:2015-04-14
Last modified:2024-09-27
Release date:2015-11-11
Identifier:N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide
TPX
TPX
Name:(2S,3S)-3-FORMYL-2-({[(4-METHYLPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID
Formula:C14 H19 N O5 S
SMILES:O=S(=O)(c1ccc(cc1)C)NCC(C(=O)O)C(C=O)CC
InChi:InChI=1S/C14H19NO5S/c1-3-11(9-16)13(14(17)18)8-15-21(19,20)12-6-4-10(2)5-7-12/h4-7,9,11,13,15H,3,8H2,1-2H3,(H,17,18)/t11-,13-/m1/s1
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:(2S,3S)-3-formyl-2-({[(4-methylphenyl)sulfonyl]amino}methyl)pentanoic acid
XKN
XKN
Name:3-ethynyl-5-{[(3R)-4-{1-[(2-methoxyphenyl)methyl]-1H-benzimidazole-5-carbonyl}-3-methylpiperazin-1-yl]methyl}benzene-1-sulfonyl fluoride
Formula:C30 H29 F N4 O4 S
SMILES:COc1ccccc1Cn1cnc2cc(ccc12)C(=O)N1CCN(Cc2cc(cc(C#C)c2)S(F)(=O)=O)CC1C
InChi:InChI=1S/C30H29FN4O4S/c1-4-22-13-23(15-26(14-22)40(31,37)38)18-33-11-12-35(21(2)17-33)30(36)24-9-10-28-27(16-24)32-20-34(28)19-25-7-5-6-8-29(25)39-3/h1,5-10,13-16,20-21H,11-12,17-19H2,2-3H3/t21-/m1/s1
Definition date:2022-11-23
Last modified:2024-09-27
Release date:2023-05-31
Identifier:3-ethynyl-5-{[(3R)-4-{1-[(2-methoxyphenyl)methyl]-1H-benzimidazole-5-carbonyl}-3-methylpiperazin-1-yl]methyl}benzene-1-sulfonyl fluoride
TPY
TPY
Name:(2S,3S)-3-FORMYL-2-({[(4-NITROPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID
Formula:C13 H16 N2 O7 S
SMILES:O=S(=O)(NCC(C(=O)O)C(C=O)CC)c1ccc([N+]([O-])=O)cc1
InChi:InChI=1S/C13H16N2O7S/c1-2-9(8-16)12(13(17)18)7-14-23(21,22)11-5-3-10(4-6-11)15(19)20/h3-6,8-9,12,14H,2,7H2,1H3,(H,17,18)/t9-,12-/m1/s1
Definition date:2000-06-09
Last modified:2024-09-27
Identifier:(2S,3S)-3-formyl-2-({[(4-nitrophenyl)sulfonyl]amino}methyl)pentanoic acid
SWG
SWG
Name:2-[(4Z)-2-[(1R)-1-amino-2-hydroxy-ethyl]-4-(1H-indol-3-ylmethylidene)-5-oxo-imidazol-1-yl]ethanoic acid
Formula:C16 H16 N4 O4
SMILES:N[CH](CO)C1=NC(=Cc2c[nH]c3ccccc23)C(=O)N1CC(O)=O
InChi:InChI=1S/C16H16N4O4/c17-11(8-21)15-19-13(16(24)20(15)7-14(22)23)5-9-6-18-12-4-2-1-3-10(9)12/h1-6,11,18,21H,7-8,17H2,(H,22,23)/b13-5-/t11-/m0/s1
Definition date:2011-03-25
Last modified:2024-09-27
Identifier:2-[(4Z)-2-[(1R)-1-amino-2-hydroxy-ethyl]-4-(1H-indol-3-ylmethylidene)-5-oxo-imidazol-1-yl]ethanoic acid
IPI
IPI
Name:3-methylbutylphosphonic acid
Formula:C5 H13 O3 P
SMILES:CC(C)CC[P](O)(O)=O
InChi:InChI=1S/C5H13O3P/c1-5(2)3-4-9(6,7)8/h5H,3-4H2,1-2H3,(H2,6,7,8)
Synonyms:isoamylphosphonic acid
Definition date:2011-01-21
Last modified:2024-09-27
Identifier:3-methylbutylphosphonic acid
VRB
VRB
Name:Phycoviolobilin, blue light-absorbing form
Formula:C33 H42 N4 O6
SMILES:CCC1=C(C)C(=O)N[CH]1Cc2[nH]c(Cc3[nH]c(C=C4NC(=O)C(=C4C)CC)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C
InChi:InChI=1S/C33H42N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h13,27,34-35H,7-12,14-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-/t27-/m1/s1
Synonyms:3-[5-[(3-ethyl-4-methyl-5-oxidanylidene-1,2-dihydropyrrol-2-yl)methyl]-2-[[5-[(Z)-(4-ethyl-3-methyl-5-oxidanylidene-pyr rol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
Definition date:2012-08-28
Last modified:2024-09-27
Identifier:3-[5-[(3-ethyl-4-methyl-5-oxidanylidene-1,2-dihydropyrrol-2-yl)methyl]-2-[[5-[(Z)-(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
SWH
SWH
Name:{4-[(4-{(Z)-[3-(4-FLUOROBENZYL)-2,4-DIOXO-1,3-THIAZOLIDIN-5-YLIDENE]METHYL}PHENOXY)METHYL]PHENYL}(TRIHYDROXY)BORATE(1-)
Formula:C24 H20 B F N O6 S
SMILES:O=C1S/C(C(=O)N1Cc2ccc(F)cc2)=Cc4ccc(OCc3ccc(cc3)[B-](O)(O)O)cc4
InChi:InChI=1S/C24H20BFNO6S/c26-20-9-3-17(4-10-20)14-27-23(28)22(34-24(27)29)13-16-5-11-21(12-6-16)33-15-18-1-7-19(8-2-18)25(30,31)32/h1-13,30-32H,14-15H2/q-1/b22-13-
Synonyms:HA155 INHIBITOR
Definition date:2010-09-14
Last modified:2024-09-27
Identifier:{4-[(4-{(Z)-[3-(4-fluorobenzyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}phenoxy)methyl]phenyl}(trihydroxy)borate(1-)
UIA
UIA
Name:[(2~{R})-1-azanylpropan-2-yl]carbamic acid
Formula:C4 H10 N2 O2
SMILES:C[CH](CN)NC(O)=O
InChi:InChI=1S/C4H10N2O2/c1-3(2-5)6-4(7)8/h3,6H,2,5H2,1H3,(H,7,8)/t3-/m1/s1
Definition date:2019-10-12
Last modified:2024-09-27
Release date:2021-02-17
Identifier:[(2~{R})-1-azanylpropan-2-yl]carbamic acid
XKQ
XKQ
Name:methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S)-6,6-difluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate
Formula:C24 H40 F2 N4 O6
SMILES:CNC(=O)C(O)C(CCC(C)(F)F)NC(=O)C1C2CCCC2CN1C(=O)C(NC(=O)OC)C(C)(C)C
InChi:InChI=1S/C24H40F2N4O6/c1-23(2,3)18(29-22(35)36-6)21(34)30-12-13-8-7-9-14(13)16(30)19(32)28-15(10-11-24(4,25)26)17(31)20(33)27-5/h13-18,31H,7-12H2,1-6H3,(H,27,33)(H,28,32)(H,29,35)/t13-,14-,15-,16-,17+,18+/m0/s1
Definition date:2023-11-03
Last modified:2024-09-27
Release date:2024-03-06
Identifier:methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S)-6,6-difluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate (non-preferred name)
SIL
SIL
Name:[(4S)-2,2-DIMETHYL-1,3-DIOXOLAN-4-YL]METHYL HYDROGEN HEX-5-ENYLPHOSPHONATE
Formula:C12 H23 O5 P
SMILES:O=P(OCC1OC(OC1)(C)C)(O)CCCCC=C
InChi:InChI=1S/C12H23O5P/c1-4-5-6-7-8-18(13,14)16-10-11-9-15-12(2,3)17-11/h4,11H,1,5-10H2,2-3H3,(H,13,14)/t11-/m1/s1
Synonyms:O-[(S)-1,2-O-ISOPROPYLIDENE-SN-GLYCEROL]6-HEXENYL PHOSPHONATE
Definition date:2003-10-16
Last modified:2024-09-27
Identifier:[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl hydrogen (R)-hex-5-en-1-ylphosphonate
TBE
TBE
Name:TAZOBACTAM INTERMEDIATE
Formula:C10 H14 N4 O5 S
SMILES:O=S(=O)C(Cn1nncc1)(C)C(C(=O)O)N/C=CC=O
InChi:InChI=1S/C10H14N4O5S/c1-10(20(18)19,7-14-5-4-12-13-14)8(9(16)17)11-3-2-6-15/h2-6,8,11,20H,7H2,1H3,(H,16,17)/b3-2-/t8-,10-/m0/s1
Definition date:2004-07-28
Last modified:2024-09-27
Identifier:(3S)-3-(dioxidosulfanyl)-N-[(1Z)-3-oxoprop-1-en-1-yl]-4-(1H-1,2,3-triazol-1-yl)-D-valine
UWH
UWH
Name:4-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylbenzaldehyde
Formula:C14 H20 N2 O4 S
SMILES:COCCN1CCN(CC1)[S](=O)(=O)c2ccc(C=O)cc2
InChi:InChI=1S/C14H20N2O4S/c1-20-11-10-15-6-8-16(9-7-15)21(18,19)14-4-2-13(12-17)3-5-14/h2-5,12H,6-11H2,1H3
Definition date:2021-03-23
Last modified:2024-09-27
Release date:2021-06-09
Identifier:4-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylbenzaldehyde
SWJ
SWJ
Name:2-azanyl-~{N}-[(3~{S})-2-oxidanylidenehex-5-yn-3-yl]ethanamide
Formula:C8 H12 N2 O2
SMILES:CC(=O)[CH](CC#C)NC(=O)CN
InChi:InChI=1S/C8H12N2O2/c1-3-4-7(6(2)11)10-8(12)5-9/h1,7H,4-5,9H2,2H3,(H,10,12)/t7-/m0/s1
Definition date:2020-03-12
Last modified:2024-09-27
Release date:2021-03-17
Identifier:2-azanyl-~{N}-[(3~{S})-2-oxidanylidenehex-5-yn-3-yl]ethanamide
WOH
WOH
Name:benzyl {(2S)-1-[2-(3-amino-3-oxopropyl)-2-(chloroacetyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl}carbamate (non-preferred name)
Formula:C19 H27 Cl N4 O5
SMILES:ClCC(=O)N(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChi:InChI=1S/C19H27ClN4O5/c1-13(2)10-15(22-19(28)29-12-14-6-4-3-5-7-14)18(27)23-24(17(26)11-20)9-8-16(21)25/h3-7,13,15H,8-12H2,1-2H3,(H2,21,25)(H,22,28)(H,23,27)/t15-/m0/s1
Definition date:2022-10-05
Last modified:2024-09-27
Release date:2023-10-11
Identifier:benzyl {(2S)-1-[2-(3-amino-3-oxopropyl)-2-(chloroacetyl)hydrazinyl]-4-methyl-1-oxopentan-2-yl}carbamate (non-preferred name)
TBF
TBF
Name:TERT-BUTYL FORMATE
Formula:C5 H10 O2
SMILES:O=COC(C)(C)C
InChi:InChI=1S/C5H10O2/c1-5(2,3)7-4-6/h4H,1-3H3
Synonyms:TERTIARY BUTOXY CARBONYL
Definition date:2003-12-18
Last modified:2024-09-27
Identifier:tert-butyl formate
TBG
TBG
Name:3-methyl-L-valine
Formula:C6 H13 N O2
SMILES:O=C(O)C(N)C(C)(C)C
InChi:InChI=1S/C6H13NO2/c1-6(2,3)4(7)5(8)9/h4H,7H2,1-3H3,(H,8,9)/t4-/m1/s1
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:3-methyl-L-valine
SIN
SIN
Name:SUCCINIC ACID
Formula:C4 H6 O4
SMILES:O=C(O)CCC(=O)O
InChi:InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:butanedioic acid

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PDB entries from 2024-10-09

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