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Q6R
Q6R
Name:(R)-2-((R)-((R)-2-amino-2-phenylacetamido)(carboxy)methyl)-5-chloro-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Formula:C15 H16 Cl N3 O5 S
SMILES:N[CH](C(=O)N[CH]([CH]1NC(=C(Cl)CS1)C(O)=O)C(O)=O)c2ccccc2
InChi:InChI=1S/C15H16ClN3O5S/c16-8-6-25-13(19-10(8)14(21)22)11(15(23)24)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9,11,13,19H,6,17H2,(H,18,20)(H,21,22)(H,23,24)/t9-,11+,13-/m1/s1
Synonyms:cefaclor
Definition date:2023-03-24
Last modified:2024-05-10
Release date:2024-05-15
Identifier:(2~{R})-2-[(1~{R})-1-[[(2~{R})-2-azanyl-2-phenyl-ethanoyl]amino]-2-oxidanyl-2-oxidanylidene-ethyl]-5-chloranyl-3,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid
QTN
QTN
Name:(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-[[6-chloranyl-5-[4-[4-[[dimethyl(oxidanyl)-$l^{4}-sulfanyl]amino]phenyl]phenyl]-3~{H}-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-3-ol
Formula:C26 H27 Cl N4 O5 S
SMILES:C[S](C)(O)Nc1ccc(cc1)c2ccc(cc2)c3nc4[nH]c(O[CH]5CO[CH]6[CH](O)CO[CH]56)nc4cc3Cl
InChi:InChI=1S/C26H27ClN4O5S/c1-37(2,33)31-17-9-7-15(8-10-17)14-3-5-16(6-4-14)22-18(27)11-19-25(29-22)30-26(28-19)36-21-13-35-23-20(32)12-34-24(21)23/h3-11,20-21,23-24,31-33H,12-13H2,1-2H3,(H,28,29,30)/t20-,21-,23-,24-/m1/s1
Definition date:2020-08-07
Last modified:2024-05-10
Release date:2024-05-15
Identifier:(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-[[6-chloranyl-5-[4-[4-[[dimethyl(oxidanyl)-$l^{4}-sulfanyl]amino]phenyl]phenyl]-3~{H}-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-3-ol
IRY
IRY
Name:[(2~{S})-2,3-bis(oxidanyl)propyl] 8-hexylselanyloctanoate
Formula:C17 H34 O4 Se
SMILES:CCCCCC[Se]CCCCCCCC(=O)OC[CH](O)CO
InChi:InChI=1S/C17H34O4Se/c1-2-3-4-9-12-22-13-10-7-5-6-8-11-17(20)21-15-16(19)14-18/h16,18-19H,2-15H2,1H3/t16-/m0/s1
Definition date:2023-08-03
Last modified:2024-05-10
Release date:2024-05-15
Identifier:[(2~{S})-2,3-bis(oxidanyl)propyl] 8-hexylselanyloctanoate
A8J
A8J
Name:tert-butyl 3-ethanoylbenzoate
Formula:C13 H16 O3
SMILES:CC(=O)c1cccc(c1)C(=O)OC(C)(C)C
InChi:InChI=1S/C13H16O3/c1-9(14)10-6-5-7-11(8-10)12(15)16-13(2,3)4/h5-8H,1-4H3
Synonyms:317829-73-5
Definition date:2023-05-16
Last modified:2024-05-10
Release date:2024-05-15
Identifier:~{tert}-butyl 3-ethanoylbenzoate
RYF
RYF
Name:~{N}-(4-iodophenyl)-1~{H}-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:C11 H8 I N5
SMILES:Ic1ccc(Nc2ncnc3[nH]ncc23)cc1
InChi:InChI=1S/C11H8IN5/c12-7-1-3-8(4-2-7)16-10-9-5-15-17-11(9)14-6-13-10/h1-6H,(H2,13,14,15,16,17)
Definition date:2022-12-09
Last modified:2024-05-10
Release date:2024-05-15
Identifier:~{N}-(4-iodophenyl)-1~{H}-pyrazolo[3,4-d]pyrimidin-4-amine
AIE
AIE
Name:3-ethanoyl-N-phenyl-benzamide
Formula:C15 H13 N O2
SMILES:CC(=O)c1cccc(c1)C(=O)Nc2ccccc2
InChi:InChI=1S/C15H13NO2/c1-11(17)12-6-5-7-13(10-12)15(18)16-14-8-3-2-4-9-14/h2-10H,1H3,(H,16,18)
Synonyms:AKOS000277907
Definition date:2023-05-16
Last modified:2024-05-10
Release date:2024-05-15
Identifier:3-ethanoyl-~{N}-phenyl-benzamide
AJF
AJF
Name:methyl (2S)-2-[(3-ethanoylphenyl)carbonylamino]-3-phenyl-propanoate
Formula:C19 H19 N O4
SMILES:COC(=O)[CH](Cc1ccccc1)NC(=O)c2cccc(c2)C(C)=O
InChi:InChI=1S/C19H19NO4/c1-13(21)15-9-6-10-16(12-15)18(22)20-17(19(23)24-2)11-14-7-4-3-5-8-14/h3-10,12,17H,11H2,1-2H3,(H,20,22)/t17-/m0/s1
Definition date:2023-05-16
Last modified:2024-05-10
Release date:2024-05-15
Identifier:methyl (2~{S})-2-[(3-ethanoylphenyl)carbonylamino]-3-phenyl-propanoate
AO0
AO0
Name:1-[3-(diphenoxyphosphorylamino)phenyl]ethanone
Formula:C20 H18 N O4 P
SMILES:CC(=O)c1cccc(N[P](=O)(Oc2ccccc2)Oc3ccccc3)c1
InChi:InChI=1S/C20H18NO4P/c1-16(22)17-9-8-10-18(15-17)21-26(23,24-19-11-4-2-5-12-19)25-20-13-6-3-7-14-20/h2-15H,1H3,(H,21,23)
Definition date:2023-05-16
Last modified:2024-05-10
Release date:2024-05-15
Identifier:1-[3-(diphenoxyphosphorylamino)phenyl]ethanone
B7Y
B7Y
Name:methyl (2S)-2-[[3-(4-chloranylbutanoyl)phenyl]carbonylamino]-3-methyl-butanoate
Formula:C17 H22 Cl N O4
SMILES:COC(=O)[CH](NC(=O)c1cccc(c1)C(=O)CCCCl)C(C)C
InChi:InChI=1S/C17H22ClNO4/c1-11(2)15(17(22)23-3)19-16(21)13-7-4-6-12(10-13)14(20)8-5-9-18/h4,6-7,10-11,15H,5,8-9H2,1-3H3,(H,19,21)/t15-/m0/s1
Definition date:2023-05-17
Last modified:2024-05-10
Release date:2024-05-15
Identifier:methyl (2~{S})-2-[[3-(4-chloranylbutanoyl)phenyl]carbonylamino]-3-methyl-butanoate
Q53
Q53
Name: (R)-2-((R)-((R)-2-amino-2-phenylacetamido)(carboxy)methyl)-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Formula:C16 H19 N3 O5 S
SMILES:CC1=C(N[CH](SC1)[CH](NC(=O)[CH](N)c2ccccc2)C(O)=O)C(O)=O
InChi:InChI=1S/C16H19N3O5S/c1-8-7-25-14(19-11(8)15(21)22)12(16(23)24)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10,12,14,19H,7,17H2,1H3,(H,18,20)(H,21,22)(H,23,24)/t10-,12+,14-/m1/s1
Synonyms:cephalexin
Definition date:2023-03-23
Last modified:2024-05-10
Release date:2024-05-15
Identifier:(2~{R})-2-[(1~{R})-1-[[(2~{R})-2-azanyl-2-phenyl-ethanoyl]amino]-2-oxidanyl-2-oxidanylidene-ethyl]-5-methyl-3,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid
UG3
UG3
Name:bis[oxidanyl(phosphonooxy)phosphoryl] hydrogen phosphate
Formula:H7 O16 P5
SMILES:O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O
InChi:InChI=1S/H7O16P5/c1-17(2,3)13-19(7,8)15-21(11,12)16-20(9,10)14-18(4,5)6/h(H,7,8)(H,9,10)(H,11,12)(H2,1,2,3)(H2,4,5,6)
Definition date:2023-05-29
Last modified:2024-05-10
Release date:2024-05-15
Identifier:bis[oxidanyl(phosphonooxy)phosphoryl] hydrogen phosphate
USR
USR
Name:methyl 3-O-[3,5-dideoxy-5-(2-hydroxyacetamido)-L-glycero-alpha-D-gulo-non-2-ulopyranonosyl]-beta-D-talopyranoside
Formula:C18 H31 N O15
SMILES:OCC(O)C(O)C1OC(OC2C(O)C(OC)OC(CO)C2O)(CC(O)C1NC(=O)CO)C(=O)O
InChi:InChI=1S/C18H31NO15/c1-31-16-13(28)15(12(27)8(4-21)32-16)34-18(17(29)30)2-6(23)10(19-9(25)5-22)14(33-18)11(26)7(24)3-20/h6-8,10-16,20-24,26-28H,2-5H2,1H3,(H,19,25)(H,29,30)/t6-,7-,8+,10+,11+,12-,13-,14+,15-,16+,18-/m0/s1
Definition date:2023-09-06
Last modified:2024-05-10
Release date:2024-05-15
Identifier:methyl 3-O-[3,5-dideoxy-5-(2-hydroxyacetamido)-L-glycero-alpha-D-gulo-non-2-ulopyranonosyl]-beta-D-talopyranoside
ZY9
ZY9
Name:6-(aminomethyl)pyridine-2-carboxylic acid
Formula:C7 H8 N2 O2
SMILES:NCc1cccc(n1)C(O)=O
InChi:InChI=1S/C7H8N2O2/c8-4-5-2-1-3-6(9-5)7(10)11/h1-3H,4,8H2,(H,10,11)
Definition date:2018-10-24
Last modified:2024-05-09
Release date:2019-09-18
Identifier:6-(aminomethyl)pyridine-2-carboxylic acid
QUK
QUK
Name:8-azanyl-4-(3-azanylpropoxy)quinoline-2-carboxylic acid
Formula:C13 H15 N3 O3
SMILES:NCCCOc1cc(nc2c(N)cccc12)C(O)=O
InChi:InChI=1S/C13H15N3O3/c14-5-2-6-19-11-7-10(13(17)18)16-12-8(11)3-1-4-9(12)15/h1,3-4,7H,2,5-6,14-15H2,(H,17,18)
Definition date:2016-05-24
Last modified:2024-05-09
Release date:2017-03-01
Identifier:8-azanyl-4-(3-azanylpropoxy)quinoline-2-carboxylic acid
ZNA
ZNA
Name:[[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)thiolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Formula:C21 H28 N7 O13 P2 S
SMILES:Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC2SC([n+]3cc(ccc3)C(N)=O)C(O)C2O)C(O)C1O
InChi:InChI=1S/C21H27N7O13P2S/c22-17-12-19(25-7-24-17)28(8-26-12)20-15(31)13(29)10(40-20)5-38-42(34,35)41-43(36,37)39-6-11-14(30)16(32)21(44-11)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
Definition date:2018-08-15
Last modified:2024-05-08
Release date:2018-11-21
Identifier:1-[(2R,3R,4S,5R)-5-({[(R)-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxythiolan-2-yl]-3-carbamoylpyridin-1-ium (non-preferred name)
1G1
1G1
Name:N3Phe-Leu-Leu-Phe(4-NH2CH2)-methyl vinyl sulfone, bound form
Formula:C33 H49 N7 O5 S
SMILES:NCc1ccc(CC(CCS(C)(=O)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)/N=[N+]=[N-])cc1
InChi:InChI=1S/C33H49N7O5S/c1-22(2)17-28(31(41)36-27(15-16-46(5,44)45)19-25-11-13-26(21-34)14-12-25)37-32(42)29(18-23(3)4)38-33(43)30(39-40-35)20-24-9-7-6-8-10-24/h6-14,22-23,27-30H,15-21,34H2,1-5H3,(H,36,41)(H,37,42)(H,38,43)/t27-,28+,29+,30+/m1/s1
Definition date:2013-01-22
Last modified:2024-05-08
Release date:2013-01-25
Identifier:N-[(2S)-2-azido-3-phenylpropanoyl]-L-leucyl-N-[(2S)-1-[4-(aminomethyl)phenyl]-4-(methanesulfonyl)butan-2-yl]-L-leucinamide
1G6
1G6
Name:N3Phe-Phe(4-NH2CH2)-Leu-Phe(4-NH2CH2)-methyl vinyl sulfone, bound form
Formula:C37 H50 N8 O5 S
SMILES:NCc1ccc(CC(CCS(C)(=O)=O)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccc(CN)cc2)NC(=O)C(Cc2ccccc2)N=[N+]=[N-])cc1
InChi:InChI=1S/C37H50N8O5S/c1-25(2)19-32(35(46)41-31(17-18-51(3,49)50)20-27-9-13-29(23-38)14-10-27)42-36(47)33(21-28-11-15-30(24-39)16-12-28)43-37(48)34(44-45-40)22-26-7-5-4-6-8-26/h4-16,25,31-34H,17-24,38-39H2,1-3H3,(H,41,46)(H,42,47)(H,43,48)/t31-,32+,33-,34+/m1/s1
Definition date:2013-01-22
Last modified:2024-05-08
Release date:2013-01-25
Identifier:4-(aminomethyl)-N-[(2S)-2-azido-3-phenylpropanoyl]-D-phenylalanyl-N-[(2S)-1-[4-(aminomethyl)phenyl]-4-(methanesulfonyl)butan-2-yl]-L-leucinamide
EJA
EJA
Name:S-[(1Z)-2-carboxy-N-hydroxyethanimidoyl]-L-cysteine
Formula:C6 H10 N2 O5 S
SMILES:NC(CSC(=N/O)CC(O)=O)C(O)=O
InChi:InChI=1S/C6H10N2O5S/c7-3(6(11)12)2-14-4(8-13)1-5(9)10/h3,13H,1-2,7H2,(H,9,10)(H,11,12)/b8-4-/t3-/m0/s1
Definition date:2018-01-12
Last modified:2024-05-08
Release date:2018-06-06
Identifier:S-[(1Z)-2-carboxy-N-hydroxyethanimidoyl]-L-cysteine
3GE
3GE
Name:N-[(1E)-2-formyl-3-hydroxyprop-1-en-1-yl]-3-[(S)-sulfino]-D-valine
Formula:C9 H15 N O6 S
SMILES:O=S(O)C(C)(C)C(NC=C(/CO)C=O)C(=O)O
InChi:InChI=1S/C9H15NO6S/c1-9(2,17(15)16)7(8(13)14)10-3-6(4-11)5-12/h3-4,7,10,12H,5H2,1-2H3,(H,13,14)(H,15,16)/b6-3-/t7-/m0/s1
Definition date:2014-08-15
Last modified:2024-05-08
Release date:2015-01-21
Identifier:N-[(1E)-2-formyl-3-hydroxyprop-1-en-1-yl]-3-[(S)-sulfino]-D-valine
QOJ
QOJ
Name:4,4'-(decane-1,10-diyl)bis(9-amino-2,3-dihydro-1H-cyclopenta[b]quinolin-4-ium)
Formula:C34 H44 N4
SMILES:Nc1c2ccccc2[n+](CCCCCCCCCC[n+]2c3ccccc3c(N)c3CCCc23)c2CCCc12
InChi:InChI=1S/C34H42N4/c35-33-25-15-7-9-19-29(25)37(31-21-13-17-27(31)33)23-11-5-3-1-2-4-6-12-24-38-30-20-10-8-16-26(30)34(36)28-18-14-22-32(28)38/h7-10,15-16,19-20,35-36H,1-6,11-14,17-18,21-24H2/p+2
Definition date:2019-12-03
Last modified:2024-05-08
Release date:2020-04-01
Identifier:4,4'-(decane-1,10-diyl)bis(9-amino-2,3-dihydro-1H-cyclopenta[b]quinolin-4-ium)
8VV
8VV
Name:(1S)-2-{2-[(R)-(2R)-2-amino-2-carboxyethanesulfinyl]-1H-imidazol-4-yl}-1-carboxy-N,N,N-trimethylethan-1-aminium
Formula:C12 H21 N4 O5 S
SMILES:O=S(CC(N)C(=O)O)c1nc(CC(C(=O)O)[N+](C)(C)C)c[NH]1
InChi:InChI=1S/C12H20N4O5S/c1-16(2,3)9(11(19)20)4-7-5-14-12(15-7)22(21)6-8(13)10(17)18/h5,8-9H,4,6,13H2,1-3H3,(H2-,14,15,17,18,19,20)/p+1/t8-,9-,22+/m0/s1
Definition date:2017-03-08
Last modified:2024-05-08
Release date:2018-03-07
Identifier:(1S)-2-{2-[(R)-(2R)-2-amino-2-carboxyethanesulfinyl]-1H-imidazol-4-yl}-1-carboxy-N,N,N-trimethylethan-1-aminium
8L5
8L5
Name:N-(aminomethyl)-N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucinamide
Formula:C16 H27 N4 O5 P
SMILES:NCNC(=O)C(CC(C)C)NP(=O)(O)CNC(=O)OCc1ccccc1
InChi:InChI=1S/C16H27N4O5P/c1-12(2)8-14(15(21)18-10-17)20-26(23,24)11-19-16(22)25-9-13-6-4-3-5-7-13/h3-7,12,14H,8-11,17H2,1-2H3,(H,18,21)(H,19,22)(H2,20,23,24)/t14-/m0/s1
Definition date:2017-02-09
Last modified:2024-05-08
Release date:2017-06-21
Identifier:N-(aminomethyl)-N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucinamide
9OR
9OR
Name:3-[7,8-dimethyl-2,4-bis(oxidanylidene)-10-[(2S,3S,4R)-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl]-1H-benzo[g]pteridin-5-yl]-3-oxidanylidene-propanoic acid
Formula:C20 H25 N4 O12 P
SMILES:O=P(O)(O)OCC(O)C(O)C(O)CN1C=2NC(=O)NC(=O)C=2N(c2cc(C)c(C)cc21)C(=O)CC(=O)O
InChi:InChI=1S/C20H25N4O12P/c1-8-3-10-11(4-9(8)2)24(14(27)5-15(28)29)16-18(21-20(32)22-19(16)31)23(10)6-12(25)17(30)13(26)7-36-37(33,34)35/h3-4,12-13,17,25-26,30H,5-7H2,1-2H3,(H,28,29)(H2,33,34,35)(H2,21,22,31,32)/t12-,13+,17-/m0/s1
Definition date:2018-06-15
Last modified:2024-05-08
Release date:2019-06-19
Identifier:1-[5-(carboxyacetyl)-7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-1-deoxy-5-O-phosphono-D-ribitol
BU0
BU0
Name:6-azanyl-2-oxidanylidene-N-[(1S)-1-phenylethyl]-7-(phenylmethyl)-1$l^{4},9-diaza-7-azoniatricyclo[8.4.0.0^{3,8}]tetradeca-1(14),3(8),4,6,10,12-hexaene-5-carboxamide
Formula:C27 H25 N5 O2
SMILES:CC(NC(=O)c1cc2C(=O)[n+]3ccccc3Nc2[n+](Cc2ccccc2)c1N)c1ccccc1
InChi:InChI=1S/C27H23N5O2/c1-18(20-12-6-3-7-13-20)29-26(33)21-16-22-25(30-23-14-8-9-15-31(23)27(22)34)32(24(21)28)17-19-10-4-2-5-11-19/h2-16,18,28H,17H2,1H3,(H,29,33)/p+2/t18-/m0/s1
Definition date:2019-03-07
Last modified:2024-05-08
Release date:2020-02-19
Identifier:2-amino-1-benzyl-5-oxo-3-{[(1S)-1-phenylethyl]carbamoyl}-5,11-dihydrodipyrido[1,2-a:2',3'-d]pyrimidine-1,6-diium
Q41
Q41
Name:2-amino-3-{[(5P)-2-[(3,5-dimethoxyphenyl)methyl]-5-(4-fluoro-2-methylphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl}-1-methyl-1H-imidazol-3-ium
Formula:C30 H32 F N4 O3
SMILES:Cn1cc[n+](Cc2cc(c3CCN(Cc4cc(OC)cc(OC)c4)C(=O)c3c2)c2ccc(F)cc2C)c1N
InChi:InChI=1S/C30H31FN4O3/c1-19-11-22(31)5-6-25(19)27-14-21(18-35-10-9-33(2)30(35)32)15-28-26(27)7-8-34(29(28)36)17-20-12-23(37-3)16-24(13-20)38-4/h5-6,9-16,32H,7-8,17-18H2,1-4H3/p+1
Definition date:2019-09-19
Last modified:2024-05-08
Release date:2020-01-01
Identifier:2-amino-3-{[(5P)-2-[(3,5-dimethoxyphenyl)methyl]-5-(4-fluoro-2-methylphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl}-1-methyl-1H-imidazol-3-ium

224201

PDB entries from 2024-08-28

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