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AK0
AK0
Name:(1S)-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
Formula:C22 H23 F N2 O3
SMILES:c2c1C(N(CCc1cc(c2OC)OC)C=O)CCc3cnc4c3ccc(c4)F
InChi:InChI=1S/C22H23FN2O3/c1-27-21-9-14-7-8-25(13-26)20(18(14)11-22(21)28-2)6-3-15-12-24-19-10-16(23)4-5-17(15)19/h4-5,9-13,20,24H,3,6-8H2,1-2H3/t20-/m0/s1
Definition date:2018-11-08
Last modified:2019-10-18
Release date:2019-10-23
Identifier:(1S)-1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
AKO
AKO
Name:(1S)-6,7-dimethoxy-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
Formula:C23 H26 N2 O3
SMILES:c2c1C(N(CCc1cc(c2OC)OC)C=O)CCc3cnc4c3ccc(c4)C
InChi:InChI=1S/C23H26N2O3/c1-15-4-6-18-17(13-24-20(18)10-15)5-7-21-19-12-23(28-3)22(27-2)11-16(19)8-9-25(21)14-26/h4,6,10-14,21,24H,5,7-9H2,1-3H3/t21-/m0/s1
Definition date:2018-11-08
Last modified:2019-10-18
Release date:2019-10-23
Identifier:(1S)-6,7-dimethoxy-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
AKU
AKU
Name:(1S)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
Formula:C22 H24 N2 O3
SMILES:c2c1C(N(CCc1cc(c2OC)OC)C=O)CCc3cnc4c3cccc4
InChi:InChI=1S/C22H24N2O3/c1-26-21-11-15-9-10-24(14-25)20(18(15)12-22(21)27-2)8-7-16-13-23-19-6-4-3-5-17(16)19/h3-6,11-14,20,23H,7-10H2,1-2H3/t20-/m0/s1
Definition date:2018-11-08
Last modified:2019-10-18
Release date:2019-10-23
Identifier:(1S)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
BVZ
BVZ
Name:[2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]-tris(oxidanyl)boranuide
Formula:C21 H25 B N3 O5 S
SMILES:O[B-](O)(O)c1ccccc1CN2CCCN(CC2)[S](=O)(=O)c3cccc4cnccc34
InChi:InChI=1S/C21H25BN3O5S/c26-22(27,28)20-7-2-1-5-18(20)16-24-11-4-12-25(14-13-24)31(29,30)21-8-3-6-17-15-23-10-9-19(17)21/h1-3,5-10,15,26-28H,4,11-14,16H2/q-1
Definition date:2017-10-19
Last modified:2019-10-18
Release date:2018-10-31
Identifier:[2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]-tris(oxidanyl)boranuide
8HO
8HO
Name:2-[(1-methyl-4-oxidanyl-7-phenoxy-isoquinolin-3-yl)carbonylamino]ethanoic acid
Formula:C19 H16 N2 O5
SMILES:Cc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3ccccc3)cc12
InChi:InChI=1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23)
Definition date:2017-07-11
Last modified:2019-10-18
Release date:2019-10-23
Identifier:2-[(1-methyl-4-oxidanyl-7-phenoxy-isoquinolin-3-yl)carbonylamino]ethanoic acid
EI8
EI8
Name:3-{[(4-cyanophenyl)methyl](1-oxo-1,2-dihydroisoquinolin-7-yl)sulfamoyl}benzene-1-sulfonyl fluoride
Formula:C23 H16 F N3 O5 S2
SMILES:C(#N)c1ccc(cc1)CN(c2cc3c(cc2)C=CNC3=O)S(c4cc(S(=O)(=O)F)ccc4)(=O)=O
InChi:InChI=1S/C23H16FN3O5S2/c24-33(29,30)20-2-1-3-21(13-20)34(31,32)27(15-17-6-4-16(14-25)5-7-17)19-9-8-18-10-11-26-23(28)22(18)12-19/h1-13H,15H2,(H,26,28)
Definition date:2019-08-14
Last modified:2019-10-11
Release date:2019-10-16
Identifier:3-{[(4-cyanophenyl)methyl](1-oxo-1,2-dihydroisoquinolin-7-yl)sulfamoyl}benzene-1-sulfonyl fluoride
BQ3
BQ3
Name:tert-butyl 7-amino-3,4-dihydroisoquinoline-2(1H)-carboxylate
Formula:C14 H20 N2 O2
SMILES:C(OC(=O)N1Cc2c(CC1)ccc(N)c2)(C)(C)C
InChi:InChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-7-6-10-4-5-12(15)8-11(10)9-16/h4-5,8H,6-7,9,15H2,1-3H3
Definition date:2019-02-28
Last modified:2019-10-11
Release date:2019-10-16
Identifier:tert-butyl 7-amino-3,4-dihydroisoquinoline-2(1H)-carboxylate
VH0
VH0
Name:(2S,4S)-4-[4-(aminomethyl)-1,2,3-triazol-1-yl]pyrrolidine-2-carboxylic acid
Formula:C8 H13 N5 O2
SMILES:O=C(O)C2NCC(n1nnc(c1)CN)C2
InChi:InChI=1S/C8H13N5O2/c9-2-5-4-13(12-11-5)6-1-7(8(14)15)10-3-6/h4,6-7,10H,1-3,9H2,(H,14,15)/t6-,7-/m0/s1
Definition date:2013-04-23
Last modified:2019-10-07
Release date:2013-05-01
Identifier:(4S)-4-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]-L-proline
RT0
RT0
Name:(2S,4S)-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]pyrrolidine-2-carboxylic acid
Formula:C13 H13 F N4 O2
SMILES:O=C(O)C3NCC(n1nnc(c1)c2ccc(F)cc2)C3
InChi:InChI=1S/C13H13FN4O2/c14-9-3-1-8(2-4-9)12-7-18(17-16-12)10-5-11(13(19)20)15-6-10/h1-4,7,10-11,15H,5-6H2,(H,19,20)/t10-,11-/m0/s1
Definition date:2013-04-23
Last modified:2019-10-07
Release date:2013-05-01
Identifier:(4S)-4-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-L-proline
XZ1
XZ1
Name:4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-methoxy-quinazolin-6-ol
Formula:C15 H11 Cl F N3 O2
SMILES:COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1O
InChi:InChI=1S/C15H11ClFN3O2/c1-22-14-6-12-9(5-13(14)21)15(19-7-18-12)20-8-2-3-11(17)10(16)4-8/h2-7,21H,1H3,(H,18,19,20)
Definition date:2019-08-15
Last modified:2019-10-04
Release date:2019-10-09
Identifier:4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-methoxy-quinazolin-6-ol
KD7
KD7
Name:N-(3-phenylpropanoyl)-3-(1,3-thiazol-4-yl)-L-alanyl-N-[(1S,2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-hydroxypentan-2-yl]-L-valinamide
Formula:C33 H42 N8 O4 S2
SMILES:C(=O)(CCc1ccccc1)NC(C(=O)NC(C(=O)NC(CCCNC(N)=N)C(c2sc3c(n2)cccc3)O)C(C)C)Cc4cscn4
InChi:InChI=1S/C33H42N8O4S2/c1-20(2)28(41-30(44)25(17-22-18-46-19-37-22)38-27(42)15-14-21-9-4-3-5-10-21)31(45)39-24(12-8-16-36-33(34)35)29(43)32-40-23-11-6-7-13-26(23)47-32/h3-7,9-11,13,18-20,24-25,28-29,43H,8,12,14-17H2,1-2H3,(H,38,42)(H,39,45)(H,41,44)(H4,34,35,36)/t24-,25-,28-,29-/m0/s1
Definition date:2018-11-20
Last modified:2019-09-27
Release date:2019-10-02
Identifier:N-(3-phenylpropanoyl)-3-(1,3-thiazol-4-yl)-L-alanyl-N-[(1S,2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-hydroxypentan-2-yl]-L-valinamide
KZN
KZN
Name:~{N}-[5-(3,4-dihydro-1~{H}-isoquinolin-2-ylsulfonyl)-2-methoxy-phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide
Formula:C26 H24 N4 O5 S
SMILES:COc1ccc(cc1NC(=O)CC2=NNC(=O)c3ccccc23)[S](=O)(=O)N4CCc5ccccc5C4
InChi:InChI=1S/C26H24N4O5S/c1-35-24-11-10-19(36(33,34)30-13-12-17-6-2-3-7-18(17)16-30)14-23(24)27-25(31)15-22-20-8-4-5-9-21(20)26(32)29-28-22/h2-11,14H,12-13,15-16H2,1H3,(H,27,31)(H,29,32)
Definition date:2019-07-08
Last modified:2019-09-20
Release date:2019-09-25
Identifier:~{N}-[5-(3,4-dihydro-1~{H}-isoquinolin-2-ylsulfonyl)-2-methoxy-phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide
KZT
KZT
Name:~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-quinolin-4-yl-ethanamide
Formula:C24 H27 N3 O4 S
SMILES:COc1ccc(cc1NC(=O)Cc2ccnc3ccccc23)[S](=O)(=O)N4CCCCCC4
InChi:InChI=1S/C24H27N3O4S/c1-31-23-11-10-19(32(29,30)27-14-6-2-3-7-15-27)17-22(23)26-24(28)16-18-12-13-25-21-9-5-4-8-20(18)21/h4-5,8-13,17H,2-3,6-7,14-16H2,1H3,(H,26,28)
Definition date:2019-07-08
Last modified:2019-09-20
Release date:2019-09-25
Identifier:~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-quinolin-4-yl-ethanamide
L0T
L0T
Name:8-acetamido-2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-carboxy-4-sulfonato-quinolin-8-yl)carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]quinoline-4-sulfonate
Formula:C82 H44 N16 O34 S8
SMILES:CC(=O)Nc1cccc2c(cc(nc12)C(=O)Nc3cccc4c(cc(nc34)C(=O)Nc5cccc6c(cc(nc56)C(=O)Nc7cccc8c(cc(nc78)C(=O)Nc9cccc%10c(cc(nc9%10)C(=O)Nc%11cccc%12c(cc(nc%11%12)C(=O)Nc%13cccc%14c(cc(nc%13%14)C(=O)Nc%15cccc%16c(cc(nc%15%16)C(O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O)[S]([O-])(=O)=O
InChi:InChI=1S/C82H52N16O34S8/c1-34(99)83-43-18-2-10-35-59(133(109,110)111)26-51(84-67(35)43)75(100)92-44-19-3-11-36-60(134(112,113)114)27-52(85-68(36)44)76(101)93-45-20-4-12-37-61(135(115,116)117)28-53(86-69(37)45)77(102)94-46-21-5-13-38-62(136(118,119)120)29-54(87-70(38)46)78(103)95-47-22-6-14-39-63(137(121,122)123)30-55(88-71(39)47)79(104)96-48-23-7-15-40-64(138(124,125)126)31-56(89-72(40)48)80(105)97-49-24-8-16-41-65(139(127,128)129)32-57(90-73(41)49)81(106)98-50-25-9-17-42-66(140(130,131)132)33-58(82(107)108)91-74(42)50/h2-33H,1H3,(H,83,99)(H,92,100)(H,93,101)(H,94,102)(H,95,103)(H,96,104)(H,97,105)(H,98,106)(H,107,108)(H,109,110,111)(H,112,113,114)(H,115,116,117)(H,118,119,120)(H,121,122,123)(H,124,125,126)(H,127,128,129)(H,130,131,132)/p-8
Definition date:2019-07-11
Last modified:2019-09-20
Release date:2019-09-25
Identifier:8-acetamido-2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-carboxy-4-sulfonato-quinolin-8-yl)carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]-4-sulfonato-quinolin-8-yl]carbamoyl]quinoline-4-sulfonate
JEE
JEE
Name:5-azanyl-3-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
Formula:C24 H24 N6 O
SMILES:Nc1[nH]nc(c2ccc3ccn(Cc4ccc(CN5CCOCC5)cc4)c3c2)c1C#N
InChi:InChI=1S/C24H24N6O/c25-14-21-23(27-28-24(21)26)20-6-5-19-7-8-30(22(19)13-20)16-18-3-1-17(2-4-18)15-29-9-11-31-12-10-29/h1-8,13H,9-12,15-16H2,(H3,26,27,28)
Definition date:2019-02-19
Last modified:2019-09-13
Release date:2019-09-18
Identifier:5-azanyl-3-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
O4Y
O4Y
Name:(2R)-2-(4-oxoquinazolin-3(4H)-yl)propanoic acid
Formula:C11 H10 N2 O3
SMILES:CC(C(O)=O)N2C=Nc1c(cccc1)C2=O
InChi:InChI=1S/C11H10N2O3/c1-7(11(15)16)13-6-12-9-5-3-2-4-8(9)10(13)14/h2-7H,1H3,(H,15,16)/t7-/m1/s1
Definition date:2019-06-11
Last modified:2019-09-13
Release date:2019-09-18
Identifier:(2R)-2-(4-oxoquinazolin-3(4H)-yl)propanoic acid
QDD
QDD
Name:2-(8-azanyl-2-methanoyl-quinolin-4-yl)ethanoic acid
Formula:C12 H10 N2 O3
SMILES:Nc1cccc2c(CC(O)=O)cc(C=O)nc12
InChi:InChI=1S/C12H10N2O3/c13-10-3-1-2-9-7(5-11(16)17)4-8(6-15)14-12(9)10/h1-4,6H,5,13H2,(H,16,17)
Definition date:2018-10-24
Last modified:2019-09-13
Release date:2019-09-18
Identifier:2-(8-azanyl-2-methanoyl-quinolin-4-yl)ethanoic acid
G5T
G5T
Name:3-(6-morpholin-4-ylpyridin-2-yl)phenol
Formula:C15 H16 N2 O2
SMILES:Oc1cccc(c1)c2cccc(n2)N3CCOCC3
InChi:InChI=1S/C15H16N2O2/c18-13-4-1-3-12(11-13)14-5-2-6-15(16-14)17-7-9-19-10-8-17/h1-6,11,18H,7-10H2
Definition date:2018-08-29
Last modified:2019-09-06
Release date:2019-09-11
Identifier:3-(6-morpholin-4-ylpyridin-2-yl)phenol
N8P
N8P
Name:N-ACETYL-D-PROLINE
Formula:C7 H11 N O3
SMILES:O=C(N1C(C(=O)O)CCC1)C
InChi:InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m1/s1
Definition date:2012-06-22
Last modified:2019-09-05
Release date:2013-07-10
Identifier:1-acetyl-D-proline
8UB
8UB
Name:3-(2-thiophen-2-ylethenyl)-1~{H}-quinoxalin-2-one
Formula:C14 H10 N2 O S
SMILES:O=C1Nc2ccccc2N=C1C=Cc3sccc3
InChi:InChI=1S/C14H10N2OS/c17-14-13(8-7-10-4-3-9-18-10)15-11-5-1-2-6-12(11)16-14/h1-9H,(H,16,17)
Definition date:2017-03-09
Last modified:2019-09-04
Release date:2018-05-16
Identifier:3-(2-thiophen-2-ylethenyl)-1~{H}-quinoxalin-2-one
K81
K81
Name:N-{3-[2-(2-hydroxyethoxy)-6-(morpholin-4-yl)pyridin-4-yl]-4-methylphenyl}-2-(trifluoromethyl)pyridine-4-carboxamide
Formula:C25 H25 F3 N4 O4
SMILES:c1(nc(OCCO)cc(c1)c2c(ccc(c2)NC(c3ccnc(c3)C(F)(F)F)=O)C)N4CCOCC4
InChi:InChI=1S/C25H25F3N4O4/c1-16-2-3-19(30-24(34)17-4-5-29-21(12-17)25(26,27)28)15-20(16)18-13-22(32-6-9-35-10-7-32)31-23(14-18)36-11-8-33/h2-5,12-15,33H,6-11H2,1H3,(H,30,34)
Definition date:2018-11-08
Last modified:2019-08-30
Release date:2019-09-04
Identifier:N-{3-[2-(2-hydroxyethoxy)-6-(morpholin-4-yl)pyridin-4-yl]-4-methylphenyl}-2-(trifluoromethyl)pyridine-4-carboxamide
NRS
NRS
Name:N-methyl-N-(naphthalen-2-yl)-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-sulfonamide
Formula:C19 H15 N3 O4 S
SMILES:O=S(c1ccc2c(c1)NC(C(N2)=O)=O)(N(C)c3ccc4c(c3)cccc4)=O
InChi:InChI=1S/C19H15N3O4S/c1-22(14-7-6-12-4-2-3-5-13(12)10-14)27(25,26)15-8-9-16-17(11-15)21-19(24)18(23)20-16/h2-11H,1H3,(H,20,23)(H,21,24)
Definition date:2019-05-28
Last modified:2019-08-30
Release date:2019-09-04
Identifier:N-methyl-N-(naphthalen-2-yl)-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-sulfonamide
G0H
G0H
Name:4-methyl-3-[(2-pyridin-3-ylquinazolin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide
Formula:C28 H20 F3 N5 O
SMILES:Cc1ccc(cc1Nc2nc(nc3ccccc23)c4cccnc4)C(=O)Nc5cccc(c5)C(F)(F)F
InChi:InChI=1S/C28H20F3N5O/c1-17-11-12-18(27(37)33-21-8-4-7-20(15-21)28(29,30)31)14-24(17)35-26-22-9-2-3-10-23(22)34-25(36-26)19-6-5-13-32-16-19/h2-16H,1H3,(H,33,37)(H,34,35,36)
Definition date:2018-08-21
Last modified:2019-08-23
Release date:2019-08-28
Identifier:4-methyl-3-[(2-pyridin-3-ylquinazolin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide
P5V
P5V
Name:(3S)-1'-(cyclopropanecarbonyl)-5-(quinoxalin-6-yl)spiro[indole-3,2'-pyrrolidin]-2(1H)-one
Formula:C23 H20 N4 O2
SMILES:C2(=O)Nc1ccc(cc1C24CCCN4C(=O)C3CC3)c5cc6c(cc5)nccn6
InChi:InChI=1S/C23H20N4O2/c28-21(14-2-3-14)27-11-1-8-23(27)17-12-15(4-6-18(17)26-22(23)29)16-5-7-19-20(13-16)25-10-9-24-19/h4-7,9-10,12-14H,1-3,8,11H2,(H,26,29)/t23-/m0/s1
Definition date:2019-07-31
Last modified:2019-08-23
Release date:2019-08-28
Identifier:(3S)-1'-(cyclopropanecarbonyl)-5-(quinoxalin-6-yl)spiro[indole-3,2'-pyrrolidin]-2(1H)-one
O3V
O3V
Name:3-hydroxy-7,7-dimethyl-2-phenyl-4-(thiophen-2-yl)-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one
Formula:C22 H19 N3 O2 S
SMILES:c31nc5c(c(c1c(n(c2ccccc2)n3)O)c4cccs4)C(CC(C)(C5)C)=O
InChi:InChI=1S/C22H19N3O2S/c1-22(2)11-14-17(15(26)12-22)18(16-9-6-10-28-16)19-20(23-14)24-25(21(19)27)13-7-4-3-5-8-13/h3-10,27H,11-12H2,1-2H3
Definition date:2019-06-07
Last modified:2019-08-23
Release date:2019-08-28
Identifier:3-hydroxy-7,7-dimethyl-2-phenyl-4-(thiophen-2-yl)-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one

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PDB entries from 2024-07-10

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